CID 169502259

Clozapine-n-hydroxy-o-glucuronide

Structural Information

Molecular Formula
C23H25ClN4O7
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

504.14117 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.14845 217.0
[M+Na]+ 527.13039 222.2
[M-H]- 503.13389 218.5
[M+NH4]+ 522.17499 216.4
[M+K]+ 543.10433 222.7
[M+H-H2O]+ 487.13843 205.0
[M+HCOO]- 549.13937 213.4
[M+CH3COO]- 563.15502 220.2
[M+Na-2H]- 525.11584 215.0
[M]+ 504.14062 211.3
[M]- 504.14172 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.