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	190.0
[M+Na]+	441.07922	193.8
[M-H]-	417.08272	188.9
[M+NH4]+	436.12382	195.3
[M+K]+	457.05316	191.7
[M+H-H2O]+	401.08726	182.3
[M+HCOO]-	463.08820	201.6
[M+CH3COO]-	477.10385	215.1
[M+Na-2H]-	439.06467	185.0
[M]+	418.08945	191.0
[M]-	418.09055	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.09728

190.0

[M+Na]+

441.07922

193.8

[M-H]-

417.08272

188.9

[M+NH4]+

436.12382

195.3

[M+K]+

457.05316

191.7

[M+H-H2O]+

401.08726

182.3

[M+HCOO]-

463.08820

201.6

[M+CH3COO]-

477.10385

215.1

[M+Na-2H]-

439.06467

185.0

[M]+

418.08945

191.0

[M]-

418.09055

191.0

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

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