PubChemLite - 4-o-8',5'-5''-dehydrotriferulic acid (C30H26O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)/C=C(/C(=O)O)\OC3=C(C=C(C=C3)/C=C/C(=O)O)OC)OC)O)/C=C/C(=O)O

InChI

InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)/b8-5+,9-6+,25-15-

InChIKey

PIXLMMCJKULCET-VVYRROKUSA-N

Compound name

(Z)-3-[3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]prop-2-enoic 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]+	579.14974	228.7
[M+Na]+	601.13168	231.2
[M-H]-	577.13518	231.8
[M+NH4]+	596.17628	227.6
[M+K]+	617.10562	230.2
[M+H-H2O]+	561.13972	218.1
[M+HCOO]-	623.14066	239.8
[M+CH3COO]-	637.15631	250.0
[M+Na-2H]-	599.11713	220.7
[M]+	578.14191	234.6
[M]-	578.14301	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.14974

228.7

[M+Na]+

601.13168

231.2

[M-H]-

577.13518

231.8

[M+NH4]+

596.17628

227.6

[M+K]+

617.10562

230.2

[M+H-H2O]+

561.13972

218.1

[M+HCOO]-

623.14066

239.8

[M+CH3COO]-

637.15631

250.0

[M+Na-2H]-

599.11713

220.7

[M]+

578.14191

234.6

[M]-

578.14301

234.6

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

4-o-8',5'-5''-dehydrotriferulic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe