PubChemLite - Diflunisal acyl glucuronide (C19H16F2O9)

Structural Information

Molecular Formula

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

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]+	427.08351	192.2
[M+Na]+	449.06545	198.4
[M-H]-	425.06895	194.3
[M+NH4]+	444.11005	197.1
[M+K]+	465.03939	196.7
[M+H-H2O]+	409.07349	182.3
[M+HCOO]-	471.07443	201.0
[M+CH3COO]-	485.09008	219.5
[M+Na-2H]-	447.05090	187.5
[M]+	426.07568	189.4
[M]-	426.07678	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.08351

192.2

[M+Na]+

449.06545

198.4

[M-H]-

425.06895

194.3

[M+NH4]+

444.11005

197.1

[M+K]+

465.03939

196.7

[M+H-H2O]+

409.07349

182.3

[M+HCOO]-

471.07443

201.0

[M+CH3COO]-

485.09008

219.5

[M+Na-2H]-

447.05090

187.5

[M]+

426.07568

189.4

[M]-

426.07678

189.4

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

Diflunisal acyl glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe