Clozapine glucuronide (C24H27ClN4O6)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/t18-,19-,20+,21-,23+/m1/s1

InChIKey

YWWIDMPXCSUNRD-VZWAGXQNSA-N

Compound name

(2R,3R,4R,5S,6S)-6-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-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]+	503.169206	221.3
[M+Na]+	525.151148	227.6
[M-H]-	501.154654	224.1
[M+NH4]+	520.195753	221.7
[M+K]+	541.125088	227.6
[M+H-H2O]+	485.159190	209.1
[M+HCOO]-	547.160131	218.5
[M+CH3COO]-	561.175781	225.1
[M+Na-2H]-	523.136596	218.0
[M]+	502.16138142	216.4
[M]-	502.16247858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.169206

221.3

[M+Na]+

525.151148

227.6

[M-H]-

501.154654

224.1

[M+NH4]+

520.195753

221.7

[M+K]+

541.125088

227.6

[M+H-H2O]+

485.159190

209.1

[M+HCOO]-

547.160131

218.5

[M+CH3COO]-

561.175781

225.1

[M+Na-2H]-

523.136596

218.0

[M]+

502.16138142

216.4

[M]-

502.16247858

216.4

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

Clozapine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe