PubChemLite - Lorazepam glucuronide (C21H18Cl2N2O8)

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)Cl

InChI

InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1

InChIKey

IWOJSSFCRQKNKN-IFBJMGMISA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[7-chloro-5-(2-chlorophenyl)-2-oxo-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]+	497.05128	206.0
[M+Na]+	519.03322	213.9
[M-H]-	495.03672	209.7
[M+NH4]+	514.07782	208.6
[M+K]+	535.00716	216.0
[M+H-H2O]+	479.04126	197.3
[M+HCOO]-	541.04220	204.8
[M+CH3COO]-	555.05785	211.9
[M+Na-2H]-	517.01867	203.5
[M]+	496.04345	205.1
[M]-	496.04455	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.05128

206.0

[M+Na]+

519.03322

213.9

[M-H]-

495.03672

209.7

[M+NH4]+

514.07782

208.6

[M+K]+

535.00716

216.0

[M+H-H2O]+

479.04126

197.3

[M+HCOO]-

541.04220

204.8

[M+CH3COO]-

555.05785

211.9

[M+Na-2H]-

517.01867

203.5

[M]+

496.04345

205.1

[M]-

496.04455

205.1

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

Lorazepam glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe