Metabolite 3-hydroxycarbamazepine

Name

3-hydroxycarbamazepine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

PDG5O25MKO

CAS number

Not Available

Weight

Average: 252.268
Monoisotopic: 252.089877638

Chemical Formula

C₁₅H₁₂N₂O₂

InChI Key

QQCFBZCATDIWTH-UHFFFAOYSA-N

InChI

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

IUPAC Name

5-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=C(O)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-1190000000-a63cd184d192b469a0bb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ik9-0090000000-c4e7796ab0897d7b30c6
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-b559f826d124abb23ecb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000x-0920000000-e556dc1cbcbfbbf97710
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-8290000000-e5ffd11ab07f53c632db

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.9635765	predicted	DarkChem Lite v0.1.0
[M-H]-	164.0051765	predicted	DarkChem Lite v0.1.0
[M-H]-	151.83167	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.6066765	predicted	DarkChem Lite v0.1.0
[M+H]+	164.7783765	predicted	DarkChem Lite v0.1.0
[M+H]+	154.22723	predicted	DeepCCS 1.0 (2019)
[M+Na]+	164.1987765	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.5483765	predicted	DarkChem Lite v0.1.0
[M+Na]+	160.16333	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties