CID 173625

Diflunisal acyl glucuronide

Structural Information

Molecular Formula
C19H16F2O9
SMILES
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(22)10(5-7)18(28)30-19-15(25)13(23)14(24)16(29-19)17(26)27/h1-6,13-16,19,22-25H,(H,26,27)/t13-,14-,15+,16-,19-/m0/s1
InChIKey
HDNSISKAKJZJPR-NAHJCDBISA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

426.07623 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08351 199.0
[M+Na]+ 449.06545 207.0
[M+NH4]+ 444.11005 200.0
[M+K]+ 465.03939 205.9
[M-H]- 425.06895 197.7
[M+Na-2H]- 447.05090 198.5
[M]+ 426.07568 199.1
[M]- 426.07678 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.