CID 169502258

7-hydroxyclozapine-glucoronide

Structural Information

Molecular Formula
C24H27ClN4O7
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

518.1568 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.16408 222.9
[M+Na]+ 541.14602 228.4
[M-H]- 517.14952 224.6
[M+NH4]+ 536.19062 222.0
[M+K]+ 557.11996 229.0
[M+H-H2O]+ 501.15406 210.9
[M+HCOO]- 563.15500 218.9
[M+CH3COO]- 577.17065 225.9
[M+Na-2H]- 539.13147 219.7
[M]+ 518.15625 217.8
[M]- 518.15735 217.8
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.