PubChemLite - Oxazepam glucuronide (C21H19ClN2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1

InChIKey

FIKQKGFUBZQEBL-IFBJMGMISA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-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]+	463.09028	203.6
[M+Na]+	485.07222	209.7
[M-H]-	461.07572	207.5
[M+NH4]+	480.11682	206.3
[M+K]+	501.04616	211.9
[M+H-H2O]+	445.08026	194.4
[M+HCOO]-	507.08120	206.5
[M+CH3COO]-	521.09685	209.5
[M+Na-2H]-	483.05767	201.8
[M]+	462.08245	200.7
[M]-	462.08355	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.09028

203.6

[M+Na]+

485.07222

209.7

[M-H]-

461.07572

207.5

[M+NH4]+

480.11682

206.3

[M+K]+

501.04616

211.9

[M+H-H2O]+

445.08026

194.4

[M+HCOO]-

507.08120

206.5

[M+CH3COO]-

521.09685

209.5

[M+Na-2H]-

483.05767

201.8

[M]+

462.08245

200.7

[M]-

462.08355

200.7

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

Oxazepam glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe