PubChemLite - Temazepam glucuronide (C22H21ClN2O8)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C22H21ClN2O8/c1-25-13-8-7-11(23)9-12(13)14(10-5-3-2-4-6-10)24-19(20(25)29)33-22-17(28)15(26)16(27)18(32-22)21(30)31/h2-9,15-19,22,26-28H,1H3,(H,30,31)/t15-,16-,17+,18-,19?,22-/m0/s1

InChIKey

KFYGTOURBGCWNQ-RYQNVSPKSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	477.10591	208.1
[M+Na]+	499.08785	215.0
[M-H]-	475.09135	213.4
[M+NH4]+	494.13245	211.2
[M+K]+	515.06179	217.8
[M+H-H2O]+	459.09589	198.7
[M+HCOO]-	521.09683	212.0
[M+CH3COO]-	535.11248	229.8
[M+Na-2H]-	497.07330	205.5
[M]+	476.09808	207.5
[M]-	476.09918	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10591

208.1

[M+Na]+

499.08785

215.0

[M-H]-

475.09135

213.4

[M+NH4]+

494.13245

211.2

[M+K]+

515.06179

217.8

[M+H-H2O]+

459.09589

198.7

[M+HCOO]-

521.09683

212.0

[M+CH3COO]-

535.11248

229.8

[M+Na-2H]-

497.07330

205.5

[M]+

476.09808

207.5

[M]-

476.09918

207.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Temazepam glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe