CID 154731500

Bezafibrate acyl glucuronide

Structural Information

Molecular Formula
C26H30ClNO10
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

551.1558 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.16308 218.9
[M+Na]+ 574.14502 220.4
[M-H]- 550.14852 221.7
[M+NH4]+ 569.18962 220.3
[M+K]+ 590.11896 218.9
[M+H-H2O]+ 534.15306 211.7
[M+HCOO]- 596.15400 223.2
[M+CH3COO]- 610.16965 244.4
[M+Na-2H]- 572.13047 214.0
[M]+ 551.15525 221.1
[M]- 551.15635 221.1
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.