Metabolite 2-hydroxycarbamazepine

Name

2-hydroxycarbamazepine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1UT0PR32AJ

CAS number

Not Available

Weight

Average: 252.268
Monoisotopic: 252.089877638

Chemical Formula

C₁₅H₁₂N₂O₂

InChI Key

VPZIYMMSJFWLSP-UHFFFAOYSA-N

InChI

InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)

IUPAC Name

6-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide

SMILES

NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-0190000000-8263f1e979ef6ea456da
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ik9-0090000000-e6b00f400327656d67e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0090000000-e474465a3f3f9d2a3823
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-aa607560c231f73959c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9040000000-3a742eece35b11b1a424
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0930000000-4462ae1fd580c9300d7f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-7090000000-4815032ab12d170a411d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.2552765	predicted	DarkChem Lite v0.1.0
[M-H]-	164.4169765	predicted	DarkChem Lite v0.1.0
[M-H]-	149.29387	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.5495765	predicted	DarkChem Lite v0.1.0
[M+H]+	165.7708765	predicted	DarkChem Lite v0.1.0
[M+H]+	151.66313	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.5106765	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.1381765	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.74501	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties