CID 5281770

Diferulic acid

Structural Information

Molecular Formula
C20H18O8
SMILES
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)/C=C/C(=O)O)OC)O)/C=C/C(=O)O
InChI
InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+
InChIKey
LBQZVWQOPFFQJI-GGWOSOGESA-N
Compound name
(E)-3-[3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

292
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 192.3
[M-H]- 385.09288 187.5
[M+NH4]+ 404.13398 194.3
[M+K]+ 425.06332 188.5
[M+H-H2O]+ 369.09742 177.7
[M+HCOO]- 431.09836 201.7
[M+CH3COO]- 445.11401 213.3
[M+Na-2H]- 407.07483 182.5
[M]+ 386.09961 188.9
[M]- 386.10071 188.9
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

patents stripe