8-hydroxyclozapine-glucuronide (C24H28N4O7)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC3=C(C=CC(=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC5=CC=CC=C52

InChI

InChI=1S/C24H28N4O7/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-15(14)25-16-7-6-13(12-17(16)26-22)34-24-20(31)18(29)19(30)21(35-24)23(32)33/h2-7,12,18-21,24-25,29-31H,8-11H2,1H3,(H,32,33)/t18-,19-,20+,21-,24?/m0/s1

InChIKey

PQZASCWSJUYMCI-MAKRBESHSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl]oxy]oxane-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]+	485.203076	219.3
[M+Na]+	507.185018	222.6
[M-H]-	483.188524	220.8
[M+NH4]+	502.229623	218.2
[M+K]+	523.158958	223.5
[M+H-H2O]+	467.193060	207.1
[M+HCOO]-	529.194001	219.1
[M+CH3COO]-	543.209651	222.0
[M+Na-2H]-	505.170466	216.6
[M]+	484.19525142	211.4
[M]-	484.19634858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.203076

219.3

[M+Na]+

507.185018

222.6

[M-H]-

483.188524

220.8

[M+NH4]+

502.229623

218.2

[M+K]+

523.158958

223.5

[M+H-H2O]+

467.193060

207.1

[M+HCOO]-

529.194001

219.1

[M+CH3COO]-

543.209651

222.0

[M+Na-2H]-

505.170466

216.6

[M]+

484.19525142

211.4

[M]-

484.19634858

211.4

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

8-hydroxyclozapine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe