CID 169502066

8-hydroxyclozapine-glucuronide

Structural Information

Molecular Formula
C24H28N4O7
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.1958 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20308 221.5
[M+Na]+ 507.18502 230.2
[M+NH4]+ 502.22962 223.5
[M+K]+ 523.15896 228.1
[M-H]- 483.18852 223.2
[M+Na-2H]- 505.17047 220.6
[M]+ 484.19525 222.8
[M]- 484.19635 222.8
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.