CID 131769989

Clozapine glucuronide

Structural Information

Molecular Formula
C24H27ClN4O6
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

502.16193 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.16921 221.3
[M+Na]+ 525.15115 227.6
[M-H]- 501.15465 224.1
[M+NH4]+ 520.19575 221.7
[M+K]+ 541.12509 227.6
[M+H-H2O]+ 485.15919 209.1
[M+HCOO]- 547.16013 218.5
[M+CH3COO]- 561.17578 225.1
[M+Na-2H]- 523.13660 218.0
[M]+ 502.16138 216.4
[M]- 502.16248 216.4
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.