PubChemLite - Fenofibryl-glucuronide (C23H23ClO10)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OC1[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-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-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]+	495.10524	203.8
[M+Na]+	517.08718	207.5
[M-H]-	493.09068	209.1
[M+NH4]+	512.13178	207.1
[M+K]+	533.06112	207.2
[M+H-H2O]+	477.09522	196.7
[M+HCOO]-	539.09616	208.8
[M+CH3COO]-	553.11181	231.6
[M+Na-2H]-	515.07263	201.3
[M]+	494.09741	207.8
[M]-	494.09851	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.10524

203.8

[M+Na]+

517.08718

207.5

[M-H]-

493.09068

209.1

[M+NH4]+

512.13178

207.1

[M+K]+

533.06112

207.2

[M+H-H2O]+

477.09522

196.7

[M+HCOO]-

539.09616

208.8

[M+CH3COO]-

553.11181

231.6

[M+Na-2H]-

515.07263

201.3

[M]+

494.09741

207.8

[M]-

494.09851

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