Metabolite alpha,4-dihydroxy-alprazolam

Name

alpha,4-dihydroxy-alprazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 340.77
Monoisotopic: 340.0727034

Chemical Formula

C₁₇H₁₃ClN₄O₂

InChI Key

WRWQGLJVKHCNMY-UHFFFAOYSA-N

InChI

InChI=1S/C17H13ClN4O2/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-17(24)16-21-20-14(9-23)22(13)16/h1-8,17,23-24H,9H2

IUPAC Name

12-chloro-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

OCC1=NN=C2C(O)N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-6a38942001729cf5f145
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0096000000-c5d773ca7a2f568110dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-445df54c1e3ef5cc5364
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015i-4196000000-3e07302aff80a821e0db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0093000000-6537e030bcaa17ce1b4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-8139000000-b4b18a1dfbf895acebdc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.0404	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.39842	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.43927	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties