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]+	437.124246	196.7
[M+Na]+	459.106188	200.6
[M-H]-	435.109694	199.4
[M+NH4]+	454.150793	200.7
[M+K]+	475.080128	199.7
[M+H-H2O]+	419.114230	187.4
[M+HCOO]-	481.115171	204.9
[M+CH3COO]-	495.130821	222.9
[M+Na-2H]-	457.091636	191.2
[M]+	436.11642142	194.6
[M]-	436.11751858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.124246

196.7

[M+Na]+

459.106188

200.6

[M-H]-

435.109694

199.4

[M+NH4]+

454.150793

200.7

[M+K]+

475.080128

199.7

[M+H-H2O]+

419.114230

187.4

[M+HCOO]-

481.115171

204.9

[M+CH3COO]-

495.130821

222.9

[M+Na-2H]-

457.091636

191.2

[M]+

436.11642142

194.6

[M]-

436.11751858

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