Metabolite cis-10,11-dihydro-10,11-dihydroxycarbamazepine

Name

cis-10,11-dihydro-10,11-dihydroxycarbamazepine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7DQ8R1AQ9J

CAS number

Not Available

Weight

Average: 270.288
Monoisotopic: 270.100442319

Chemical Formula

C₁₅H₁₄N₂O₃

InChI Key

PRGQOPPDPVELEG-OKILXGFUSA-N

InChI

InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14+

IUPAC Name

(9R,10S)-9,10-dihydroxy-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=C2[C@@H](O)[C@@H](O)C2=C1C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0090000000-d61fca32a56aa19323f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0090000000-988487619ab45128609e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-b0c88ec33e1d7efa403c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9060000000-a4ff2ab961cea7a1a515
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0950000000-3eb1cc9dcc9b9e507786
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1390000000-4f61a5fdbe5f1f55ff90

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.7022	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.0602	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.95255	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties