PubChemLite - Ns00117600 (C21H21FO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10-,15+,16+,17-,18+,21?/m1/s1

InChIKey

PLPQBSOCUVSKTP-WZDVMJGVSA-N

Compound name

(2S,3S,4S,5R)-6-[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]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]+	421.12932	194.4
[M+Na]+	443.11126	198.4
[M-H]-	419.11476	198.2
[M+NH4]+	438.15586	199.8
[M+K]+	459.08520	197.1
[M+H-H2O]+	403.11930	185.0
[M+HCOO]-	465.12024	204.1
[M+CH3COO]-	479.13589	220.0
[M+Na-2H]-	441.09671	189.8
[M]+	420.12149	192.1
[M]-	420.12259	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12932

194.4

[M+Na]+

443.11126

198.4

[M-H]-

419.11476

198.2

[M+NH4]+

438.15586

199.8

[M+K]+

459.08520

197.1

[M+H-H2O]+

403.11930

185.0

[M+HCOO]-

465.12024

204.1

[M+CH3COO]-

479.13589

220.0

[M+Na-2H]-

441.09671

189.8

[M]+

420.12149

192.1

[M]-

420.12259

192.1

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

Ns00117600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe