PubChemLite - Fukinolic acid (C20H18O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C[C@@]([C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O

InChI

InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20-/m1/s1

InChIKey

ACYXDIZTQDLTCB-UVIKLTKHSA-N

Compound name

(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic 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]+	435.09218	192.9
[M+Na]+	457.07412	198.1
[M+NH4]+	452.11872	191.7
[M+K]+	473.04806	200.7
[M-H]-	433.07762	187.5
[M+Na-2H]-	455.05957	191.6
[M]+	434.08435	191.1
[M]-	434.08545	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.09218

192.9

[M+Na]+

457.07412

198.1

[M+NH4]+

452.11872

191.7

[M+K]+

473.04806

200.7

[M-H]-

433.07762

187.5

[M+Na-2H]-

455.05957

191.6

[M]+

434.08435

191.1

[M]-

434.08545

191.1

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

Fukinolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe