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]+ 387.10744 185.4
[M+Na]+ 409.08938 190.8
[M-H]- 385.09288 188.2
[M+NH4]+ 404.13398 194.3
[M+K]+ 425.06332 188.1
[M+H-H2O]+ 369.09742 177.3
[M+HCOO]- 431.09836 202.4
[M+CH3COO]- 445.11401 213.4
[M+Na-2H]- 407.07483 183.2
[M]+ 386.09961 189.3
[M]- 386.10071 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.