Bezafibrate acyl glucuronide (C26H30ClNO10)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](C1O)C(=O)O)O)O)O)OC2=CC=C(C=C2)CCNC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C26H30ClNO10/c1-26(2,25(36)37-22-19(30)17(24(34)35)18(29)20(31)21(22)32)38-16-9-3-13(4-10-16)11-12-28-23(33)14-5-7-15(27)8-6-14/h3-10,17-22,29-32H,11-12H2,1-2H3,(H,28,33)(H,34,35)/t17-,18-,19?,20+,21-,22-/m1/s1

InChIKey

WGEMADLVNCCHDH-QIIRPGIRSA-N

Compound name

(1R,3R,4R,5S,6R)-3-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxy-2,4,5,6-tetrahydroxycyclohexane-1-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]+	552.163076	218.9
[M+Na]+	574.145018	220.4
[M-H]-	550.148524	221.7
[M+NH4]+	569.189623	220.3
[M+K]+	590.118958	218.9
[M+H-H2O]+	534.153060	211.7
[M+HCOO]-	596.154001	223.2
[M+CH3COO]-	610.169651	244.4
[M+Na-2H]-	572.130466	214.0
[M]+	551.15525142	221.1
[M]-	551.15634858	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.163076

218.9

[M+Na]+

574.145018

220.4

[M-H]-

550.148524

221.7

[M+NH4]+

569.189623

220.3

[M+K]+

590.118958

218.9

[M+H-H2O]+

534.153060

211.7

[M+HCOO]-

596.154001

223.2

[M+CH3COO]-

610.169651

244.4

[M+Na-2H]-

572.130466

214.0

[M]+

551.15525142

221.1

[M]-

551.15634858

221.1

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

Bezafibrate acyl glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe