7-hydroxyclozapine-glucoronide (C24H27ClN4O7)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC3=CC(=C(C=C3NC4=CC=CC=C42)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C24H27ClN4O7/c1-28-6-8-29(9-7-28)22-12-4-2-3-5-14(12)26-16-11-17(13(25)10-15(16)27-22)35-24-20(32)18(30)19(31)21(36-24)23(33)34/h2-5,10-11,18-21,24,26,30-32H,6-9H2,1H3,(H,33,34)/t18-,19-,20+,21-,24?/m0/s1

InChIKey

ZBGCGEIQFPBQGC-MAKRBESHSA-N

Compound name

(2S,3S,4S,5R)-6-[[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-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]+	519.164076	222.9
[M+Na]+	541.146018	228.4
[M-H]-	517.149524	224.6
[M+NH4]+	536.190623	222.0
[M+K]+	557.119958	229.0
[M+H-H2O]+	501.154060	210.9
[M+HCOO]-	563.155001	218.9
[M+CH3COO]-	577.170651	225.9
[M+Na-2H]-	539.131466	219.7
[M]+	518.15625142	217.8
[M]-	518.15734858	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.164076

222.9

[M+Na]+

541.146018

228.4

[M-H]-

517.149524

224.6

[M+NH4]+

536.190623

222.0

[M+K]+

557.119958

229.0

[M+H-H2O]+

501.154060

210.9

[M+HCOO]-

563.155001

218.9

[M+CH3COO]-

577.170651

225.9

[M+Na-2H]-

539.131466

219.7

[M]+

518.15625142

217.8

[M]-

518.15734858

217.8

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

7-hydroxyclozapine-glucoronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe