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
2
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 225.2
[M+Na]+ 587.17666 224.6
[M-H]- 563.18016 229.0
[M+NH4]+ 582.22126 221.9
[M+K]+ 603.15060 222.7
[M+H-H2O]+ 547.18470 214.1
[M+HCOO]- 609.18564 224.0
[M+CH3COO]- 623.20129 243.9
[M+Na-2H]- 585.16211 218.7
[M]+ 564.18689 224.1
[M]- 564.18799 224.1
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.