Metabolite (S)-MHD glucuronide metabolite

Name

(S)-MHD glucuronide metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 430.413
Monoisotopic: 430.137615676

Chemical Formula

C₂₁H₂₂N₂O₈

InChI Key

CMBFCYCIYDPVRG-WIGGRIIVSA-N

InChI

InChI=1S/C21H22N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-8,14-18,20,24-26H,9H2,(H2,22,29)(H,27,28)/t14-,15-,16-,17+,18-,20?/m1/s1

IUPAC Name

(2R,3R,4R,5S)-6-{[(9R)-2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NC(=O)N1C2=CC=CC=C2C[C@@H](OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=C1C=CC=C2

Reactions

Oxcarbazepine

(S)-MHD

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bti-0090200000-f5a475dfd4f0d67b1bd0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004u-5493600000-d9f63994d03ac356d707
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dv-0791200000-b6cb7768df235c86dc78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9102000000-101ab0e1b640e0e1f79e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000f-0974000000-5ec4e9f1d8e44cfec836
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btc-2397000000-1e3ec3c09b15ae83ecd2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.59975	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.54343	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.89032	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.37 mg/mL	ALOGPS
logP	-0.18	ALOGPS
logP	0.28	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.28	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	162.78 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	104.57 m³·mol^-1	Chemaxon
Polarizability	42.01 Å³	Chemaxon
Number of Rings	4	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 glucuronide metabolite

Structure for (S)-MHD glucuronide metabolite

Collision Cross Sections (CCS)