Metabolite (S)-MHD

Name

(S)-MHD

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UQY83V0QWA

CAS number

Not Available

Weight

Average: 254.2839
Monoisotopic: 254.105527702

Chemical Formula

C₁₅H₁₄N₂O₂

InChI Key

BMPDWHIDQYTSHX-CQSZACIVSA-N

InChI

InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m1/s1

IUPAC Name

(10R)-10-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

SMILES

NC(=O)N1C2=CC=CC=C2C[C@@H](O)C2=C1C=CC=C2

Reactions

Oxcarbazepine

(S)-MHD

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-08fu-1790000000-a7f14b7ad0facf9f3f45
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0790000000-55467bf0ad4a41613ef2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-0960000000-fb0cd64293bec2770671
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-ab5a571cd42d07c49c7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-a36f3259aafad4f1e176
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0910000000-39006c2ee96de203d153
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-41ef5625bf436bea155d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0790000000-55467bf0ad4a41613ef2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-ab5a571cd42d07c49c7c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-0960000000-fb0cd64293bec2770671
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0910000000-39006c2ee96de203d153
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-a36f3259aafad4f1e176
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-41ef5625bf436bea155d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.7161793	predicted	DarkChem Lite v0.1.0
[M-H]-	162.7161793	predicted	DarkChem Lite v0.1.0
[M-H]-	162.7161793	predicted	DarkChem Lite v0.1.0
[M-H]-	152.17049	predicted	DeepCCS 1.0 (2019)
[M-H]-	152.17049	predicted	DeepCCS 1.0 (2019)
[M-H]-	152.17049	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.9754793	predicted	DarkChem Lite v0.1.0
[M+H]+	162.9754793	predicted	DarkChem Lite v0.1.0
[M+H]+	162.9754793	predicted	DarkChem Lite v0.1.0
[M+H]+	154.56602	predicted	DeepCCS 1.0 (2019)
[M+H]+	154.56602	predicted	DeepCCS 1.0 (2019)
[M+H]+	154.56602	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.6544793	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.6544793	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.6544793	predicted	DarkChem Lite v0.1.0
[M+Na]+	160.47856	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.47856	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.47856	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.554 mg/mL	ALOGPS
logP	1.26	ALOGPS
logP	1.73	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.1	Chemaxon
pKa (Strongest Basic)	-3.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	66.56 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	72.29 m³·mol^-1	Chemaxon
Polarizability	26.55 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite (S)-MHD

Structure for (S)-MHD

Collision Cross Sections (CCS)