PubChemLite - Schembl21315818 (C20H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)CC(=O)O)O)O

InChI

InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+

InChIKey

KFCMFABBVSIHTB-ZZXKWVIFSA-N

Compound name

2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic 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]+	419.09728	193.1
[M+Na]+	441.07922	200.1
[M+NH4]+	436.12382	193.0
[M+K]+	457.05316	200.5
[M-H]-	417.08272	189.3
[M+Na-2H]-	439.06467	192.3
[M]+	418.08945	192.1
[M]-	418.09055	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.09728

193.1

[M+Na]+

441.07922

200.1

[M+NH4]+

436.12382

193.0

[M+K]+

457.05316

200.5

[M-H]-

417.08272

189.3

[M+Na-2H]-

439.06467

192.3

[M]+

418.08945

192.1

[M]-

418.09055

192.1

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

Schembl21315818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe