Metabolite Carbamazepine-o-quinione

Name

Carbamazepine-o-quinione

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 268.2674
Monoisotopic: 268.08479226

Chemical Formula

C₁₅H₁₂N₂O₃

InChI Key

YITIUNLDWDJVSI-UHFFFAOYSA-N

InChI

InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20)

IUPAC Name

5,6-dihydroxy-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)=C(O)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00fr-0190000000-509be1694251c8235b8b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016r-0090000000-82534b42dd098fad0267
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xr-0090000000-47e12d52211972d27277
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0090000000-e4bdaf393280249a15b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-9060000000-5f9c53d727ee7c0aed04
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0190000000-2596a792db6d042db99a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-8690000000-f3779b6d9dc1d11df990

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.6918614	predicted	DarkChem Lite v0.1.0
[M-H]-	168.6918614	predicted	DarkChem Lite v0.1.0
[M-H]-	168.6918614	predicted	DarkChem Lite v0.1.0
[M-H]-	156.94781	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.94781	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.94781	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.0737614	predicted	DarkChem Lite v0.1.0
[M+H]+	170.0737614	predicted	DarkChem Lite v0.1.0
[M+H]+	170.0737614	predicted	DarkChem Lite v0.1.0
[M+H]+	159.31468	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.31468	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.31468	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.6693614	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.6693614	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.6693614	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.39897	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.39897	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.39897	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties