PubChemLite - Ns00117372 (C21H21FO9)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=C(C=C1)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)F)C(=O)O

InChI

InChI=1S/C21H21FO9/c1-9(19(26)27)11-4-7-13(14(22)8-11)10-2-5-12(6-3-10)30-21-17(25)15(23)16(24)18(31-21)20(28)29/h2-9,15-18,21,23-25H,1H3,(H,26,27)(H,28,29)/t9-,15+,16+,17-,18+,21?/m1/s1

InChIKey

GKKZUATWZHUXDX-CPZYBKRKSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[4-[(1R)-1-carboxyethyl]-2-fluorophenyl]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]+	437.12425	196.7
[M+Na]+	459.10619	200.6
[M-H]-	435.10969	199.4
[M+NH4]+	454.15079	200.7
[M+K]+	475.08013	199.7
[M+H-H2O]+	419.11423	187.4
[M+HCOO]-	481.11517	204.9
[M+CH3COO]-	495.13082	222.9
[M+Na-2H]-	457.09164	191.2
[M]+	436.11642	194.6
[M]-	436.11752	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12425

196.7

[M+Na]+

459.10619

200.6

[M-H]-

435.10969

199.4

[M+NH4]+

454.15079

200.7

[M+K]+

475.08013

199.7

[M+H-H2O]+

419.11423

187.4

[M+HCOO]-

481.11517

204.9

[M+CH3COO]-

495.13082

222.9

[M+Na-2H]-

457.09164

191.2

[M]+

436.11642

194.6

[M]-

436.11752

194.6

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

Ns00117372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe