CID 169502273

Cetirizine-glucuronide

Structural Information

Molecular Formula
C27H33ClN2O9
SMILES
C1CN(CCN1CCOCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H33ClN2O9/c28-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)30-12-10-29(11-13-30)14-15-37-16-20(31)38-27-24(34)22(32)23(33)25(39-27)26(35)36/h1-9,21-25,27,32-34H,10-16H2,(H,35,36)/t21?,22-,23-,24+,25-,27+/m0/s1
InChIKey
ZJLSRRUCQIKWLF-SUZWXLDDSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.18744 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.19472 229.2
[M+Na]+ 587.17666 237.9
[M+NH4]+ 582.22126 230.5
[M+K]+ 603.15060 235.5
[M-H]- 563.18016 232.1
[M+Na-2H]- 585.16211 230.5
[M]+ 564.18689 230.9
[M]- 564.18799 230.9
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.