Fenofibryl glucuronide (C23H23ClO10)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H23ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,16-19,21,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,19-,21-/m0/s1

InChIKey

BHOJZVSZYFTIOZ-UNJWAJPSSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]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]+	495.105236	203.8
[M+Na]+	517.087178	207.5
[M-H]-	493.090684	209.1
[M+NH4]+	512.131783	207.1
[M+K]+	533.061118	207.2
[M+H-H2O]+	477.095220	196.7
[M+HCOO]-	539.096161	208.8
[M+CH3COO]-	553.111811	231.6
[M+Na-2H]-	515.072626	201.3
[M]+	494.09741142	207.8
[M]-	494.09850858	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.105236

203.8

[M+Na]+

517.087178

207.5

[M-H]-

493.090684

209.1

[M+NH4]+

512.131783

207.1

[M+K]+

533.061118

207.2

[M+H-H2O]+

477.095220

196.7

[M+HCOO]-

539.096161

208.8

[M+CH3COO]-

553.111811

231.6

[M+Na-2H]-

515.072626

201.3

[M]+

494.09741142

207.8

[M]-

494.09850858

207.8

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

Fenofibryl glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe