PubChemLite - Isomelitric 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)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O

InChI

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

InChIKey

HFTLCJIFEZUOCR-JKXXRSRDSA-N

Compound name

2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-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	217.2
[M+Na]+	561.10037	217.9
[M-H]-	537.10387	217.5
[M+NH4]+	556.14497	215.8
[M+K]+	577.07431	217.1
[M+H-H2O]+	521.10841	207.4
[M+HCOO]-	583.10935	225.4
[M+CH3COO]-	597.12500	237.0
[M+Na-2H]-	559.08582	209.9
[M]+	538.11060	218.0
[M]-	538.11170	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.11843

217.2

[M+Na]+

561.10037

217.9

[M-H]-

537.10387

217.5

[M+NH4]+

556.14497

215.8

[M+K]+

577.07431

217.1

[M+H-H2O]+

521.10841

207.4

[M+HCOO]-

583.10935

225.4

[M+CH3COO]-

597.12500

237.0

[M+Na-2H]-

559.08582

209.9

[M]+

538.11060

218.0

[M]-

538.11170

218.0

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

Isomelitric acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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