CID 10385447

8,5'-diferulic acid

Structural Information

Molecular Formula
C20H18O8
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

compound 2d structure
1
Annotation Hits

0
References

39
Patents

386.10016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 185.4
[M+Na]+ 409.08938 191.2
[M-H]- 385.09288 187.2
[M+NH4]+ 404.13398 193.9
[M+K]+ 425.06332 187.9
[M+H-H2O]+ 369.09742 177.8
[M+HCOO]- 431.09836 200.8
[M+CH3COO]- 445.11401 212.8
[M+Na-2H]- 407.07483 182.0
[M]+ 386.09961 187.9
[M]- 386.10071 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.