CID 118753608

Fenofibryl-glucuronide

Structural Information

Molecular Formula
C23H23ClO10
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

494.09796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.