Metabolite alpha-hydroxyetizolam

Name

alpha-hydroxyetizolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

AYC2I7NE1D

CAS number

Not Available

Weight

Average: 358.84
Monoisotopic: 358.06551

Chemical Formula

C₁₇H₁₅ClN₄OS

InChI Key

YRJXUAYHZCDGDO-UHFFFAOYSA-N

InChI

InChI=1S/C17H15ClN4OS/c1-9(23)14-7-12-16(11-5-3-4-6-13(11)18)19-8-15-21-20-10(2)22(15)17(12)24-14/h3-7,9,23H,8H2,1-2H3

IUPAC Name

1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]ethan-1-ol

SMILES

CC(O)C1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-d62928c5a5e161ca2e46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-4009000000-047c2c4994366fb2bad8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dr-1019000000-3f04672d2811d1b9d7e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-4ce4e1945fb97bb797f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0149000000-f92de59caebc3b901a76
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0540-3091000000-56cbcd9f508a32a58b86

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.36201	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.72002	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.7656	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties