PubChemLite - Melitric acid a (C27H22O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O

InChI

InChI=1S/C27H22O12/c28-17-5-1-15(10-19(17)30)12-23(26(34)35)38-22-7-3-14(9-21(22)32)4-8-25(33)39-24(27(36)37)13-16-2-6-18(29)20(31)11-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-

InChIKey

MZSGWZGPESCJAN-JKXXRSRDSA-N

Compound name

2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]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]+	539.11843	220.0
[M+Na]+	561.10037	226.8
[M+NH4]+	556.14497	218.1
[M+K]+	577.07431	227.7
[M-H]-	537.10387	217.3
[M+Na-2H]-	559.08582	219.8
[M]+	538.11060	219.2
[M]-	538.11170	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.11843

220.0

[M+Na]+

561.10037

226.8

[M+NH4]+

556.14497

218.1

[M+K]+

577.07431

227.7

[M-H]-

537.10387

217.3

[M+Na-2H]-

559.08582

219.8

[M]+

538.11060

219.2

[M]-

538.11170

219.2

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

Melitric acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe