CID 157009740

8-4'-dehydrodiferulic acid

Structural Information

Molecular Formula
C20H18O8
SMILES
COC1=C(C=CC(=C1)/C=C\C(=O)O)O/C(=C/C2=CC(=C(C=C2)O)OC)/C(=O)O
InChI
InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5-,18-11+
InChIKey
GGCXWTMEZZGUFT-WBZVOSOQSA-N
Compound name
(E)-2-[4-[(Z)-2-carboxyethenyl]-2-methoxyphenoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.10016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.107436 185.4
[M+Na]+ 409.089378 190.8
[M-H]- 385.092884 188.2
[M+NH4]+ 404.133983 194.3
[M+K]+ 425.063318 188.1
[M+H-H2O]+ 369.097420 177.3
[M+HCOO]- 431.098361 202.4
[M+CH3COO]- 445.114011 213.4
[M+Na-2H]- 407.074826 183.2
[M]+ 386.09961142 189.3
[M]- 386.10070858 189.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.