8,5'-diferulic acid (C20H18O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+

InChIKey

DEPVSDIYICBTJE-SITOFEAGSA-N

Compound name

(E)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)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]+	387.107436	185.4
[M+Na]+	409.089378	191.2
[M-H]-	385.092884	187.2
[M+NH4]+	404.133983	193.9
[M+K]+	425.063318	187.9
[M+H-H2O]+	369.097420	177.8
[M+HCOO]-	431.098361	200.8
[M+CH3COO]-	445.114011	212.8
[M+Na-2H]-	407.074826	182.0
[M]+	386.09961142	187.9
[M]-	386.10070858	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.107436

185.4

[M+Na]+

409.089378

191.2

[M-H]-

385.092884

187.2

[M+NH4]+

404.133983

193.9

[M+K]+

425.063318

187.9

[M+H-H2O]+

369.097420

177.8

[M+HCOO]-

431.098361

200.8

[M+CH3COO]-

445.114011

212.8

[M+Na-2H]-

407.074826

182.0

[M]+

386.09961142

187.9

[M]-

386.10070858

187.9

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

8,5'-diferulic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe