Cetirizine-glucuronide (C27H33ClN2O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	565.194716	225.2
[M+Na]+	587.176658	224.6
[M-H]-	563.180164	229.0
[M+NH4]+	582.221263	221.9
[M+K]+	603.150598	222.7
[M+H-H2O]+	547.184700	214.1
[M+HCOO]-	609.185641	224.0
[M+CH3COO]-	623.201291	243.9
[M+Na-2H]-	585.162106	218.7
[M]+	564.18689142	224.1
[M]-	564.18798858	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.194716

225.2

[M+Na]+

587.176658

224.6

[M-H]-

563.180164

229.0

[M+NH4]+

582.221263

221.9

[M+K]+

603.150598

222.7

[M+H-H2O]+

547.184700

214.1

[M+HCOO]-

609.185641

224.0

[M+CH3COO]-

623.201291

243.9

[M+Na-2H]-

585.162106

218.7

[M]+

564.18689142

224.1

[M]-

564.18798858

224.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cetirizine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe