CID 46781918

4'-hydroxytrazodone-beta-d-glucuronide

Structural Information

Molecular Formula
C25H30ClN5O8
SMILES
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=C(C=C4)O[C@@H]5[C@@H]([C@@H]([C@H](C(O5)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C25H30ClN5O8/c26-16-14-15(5-6-17(16)38-24-21(34)19(32)20(33)22(39-24)23(35)36)29-12-10-28(11-13-29)7-3-9-31-25(37)30-8-2-1-4-18(30)27-31/h1-2,4-6,8,14,19-22,24,32-34H,3,7,9-13H2,(H,35,36)/t19-,20-,21-,22?,24+/m1/s1
InChIKey
PBJJYMNCIXXWKR-GHIVYBMBSA-N
Compound name
(3R,4R,5R,6R)-6-[2-chloro-4-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazin-1-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

563.1783 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.18558 227.6
[M+Na]+ 586.16752 232.5
[M-H]- 562.17102 230.8
[M+NH4]+ 581.21212 223.9
[M+K]+ 602.14146 227.9
[M+H-H2O]+ 546.17556 215.7
[M+HCOO]- 608.17650 226.1
[M+CH3COO]- 622.19215 230.7
[M+Na-2H]- 584.15297 221.9
[M]+ 563.17775 228.8
[M]- 563.17885 228.8
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.