Clozapine-n-hydroxy-o-glucuronide (C23H25ClN4O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C23H25ClN4O7/c24-12-5-6-15-16(11-12)26-21(13-3-1-2-4-14(13)25-15)27-7-9-28(10-8-27)35-23-19(31)17(29)18(30)20(34-23)22(32)33/h1-6,11,17-20,23,25,29-31H,7-10H2,(H,32,33)/t17-,18-,19+,20-,23?/m0/s1

InChIKey

ZBMDVYLLJXSBMV-KTQJQPAOSA-N

Compound name

(2S,3S,4S,5R)-6-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-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]+	505.148446	217.0
[M+Na]+	527.130388	222.2
[M-H]-	503.133894	218.5
[M+NH4]+	522.174993	216.4
[M+K]+	543.104328	222.7
[M+H-H2O]+	487.138430	205.0
[M+HCOO]-	549.139371	213.4
[M+CH3COO]-	563.155021	220.2
[M+Na-2H]-	525.115836	215.0
[M]+	504.14062142	211.3
[M]-	504.14171858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.148446

217.0

[M+Na]+

527.130388

222.2

[M-H]-

503.133894

218.5

[M+NH4]+

522.174993

216.4

[M+K]+

543.104328

222.7

[M+H-H2O]+

487.138430

205.0

[M+HCOO]-

549.139371

213.4

[M+CH3COO]-

563.155021

220.2

[M+Na-2H]-

525.115836

215.0

[M]+

504.14062142

211.3

[M]-

504.14171858

211.3

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

Clozapine-n-hydroxy-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe