PubChemLite - (2r,3r)-2,3-bis[[(e)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid (C22H18O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18O10/c23-15-5-1-3-13(11-15)7-9-17(25)31-19(21(27)28)20(22(29)30)32-18(26)10-8-14-4-2-6-16(24)12-14/h1-12,19-20,23-24H,(H,27,28)(H,29,30)/b9-7+,10-8+/t19-,20-/m1/s1

InChIKey

ZIWAYDVOTQRXHQ-VKTZZKDBSA-N

Compound name

(2R,3R)-2,3-bis[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy]butanedioic 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]+	443.09728	196.0
[M+Na]+	465.07922	197.5
[M-H]-	441.08272	196.4
[M+NH4]+	460.12382	200.7
[M+K]+	481.05316	196.2
[M+H-H2O]+	425.08726	187.6
[M+HCOO]-	487.08820	208.6
[M+CH3COO]-	501.10385	219.6
[M+Na-2H]-	463.06467	190.8
[M]+	442.08945	197.3
[M]-	442.09055	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09728

196.0

[M+Na]+

465.07922

197.5

[M-H]-

441.08272

196.4

[M+NH4]+

460.12382

200.7

[M+K]+

481.05316

196.2

[M+H-H2O]+

425.08726

187.6

[M+HCOO]-

487.08820

208.6

[M+CH3COO]-

501.10385

219.6

[M+Na-2H]-

463.06467

190.8

[M]+

442.08945

197.3

[M]-

442.09055

197.3

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

(2r,3r)-2,3-bis[[(e)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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