Metabolite Beta-Hydroxyalprazolam

Name

Beta-Hydroxyalprazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 306.325
Monoisotopic: 306.111675707

Chemical Formula

C₁₇H₁₄N₄O₂

InChI Key

MTACNNZEKCJJGY-UHFFFAOYSA-N

InChI

InChI=1S/C17H14N4O2/c22-10-14-19-20-16-17(23)18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9,17,22-23H,10H2

IUPAC Name

3-(hydroxymethyl)-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C1=NC([H])(O)C2=NN=C(N2C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-e045ad3a8c170b39924e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052b-0093000000-6ba9db9619c47a0c5e98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0039000000-42979f586e375a863233
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v00-0090000000-1b0c2e38f413b849d196
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-0093000000-a5a6778dda857c8b84f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-3190000000-de53cec3e6e40697b05b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.40231	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.62247	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.44101	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties