Diflunisal glucuronide ether (C19H16F2O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)/t13-,14-,15+,16-,19+/m0/s1

InChIKey

RBZXVQOCMCPTHC-KSPMYQCISA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-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]+	427.083506	191.9
[M+Na]+	449.065448	198.0
[M-H]-	425.068954	193.9
[M+NH4]+	444.110053	196.7
[M+K]+	465.039388	196.3
[M+H-H2O]+	409.073490	181.9
[M+HCOO]-	471.074431	200.7
[M+CH3COO]-	485.090081	220.1
[M+Na-2H]-	447.050896	187.2
[M]+	426.07568142	189.2
[M]-	426.07677858	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.083506

191.9

[M+Na]+

449.065448

198.0

[M-H]-

425.068954

193.9

[M+NH4]+

444.110053

196.7

[M+K]+

465.039388

196.3

[M+H-H2O]+

409.073490

181.9

[M+HCOO]-

471.074431

200.7

[M+CH3COO]-

485.090081

220.1

[M+Na-2H]-

447.050896

187.2

[M]+

426.07568142

189.2

[M]-

426.07677858

189.2

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

Diflunisal glucuronide ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe