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
2
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 219.3
[M+Na]+ 507.18502 222.6
[M-H]- 483.18852 220.8
[M+NH4]+ 502.22962 218.2
[M+K]+ 523.15896 223.5
[M+H-H2O]+ 467.19306 207.1
[M+HCOO]- 529.19400 219.1
[M+CH3COO]- 543.20965 222.0
[M+Na-2H]- 505.17047 216.6
[M]+ 484.19525 211.4
[M]- 484.19635 211.4
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.