CID 131750840

8-8'-dehydrodiferulic acid

Structural Information

Molecular Formula
C20H18O8
SMILES
COC1=C(C=CC(=C1)/C=C(\C(=C\C2=CC(=C(C=C2)O)OC)\C(=O)O)/C(=O)O)O
InChI
InChI=1S/C20H18O8/c1-27-17-9-11(3-5-15(17)21)7-13(19(23)24)14(20(25)26)8-12-4-6-16(22)18(10-12)28-2/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b13-7-,14-8+
InChIKey
SPKZMOSDXTYXLK-MFUUIURDSA-N
Compound name
(2Z,3E)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
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 190.0
[M-H]- 385.09288 186.8
[M+NH4]+ 404.13398 193.5
[M+K]+ 425.06332 187.3
[M+H-H2O]+ 369.09742 177.7
[M+HCOO]- 431.09836 199.8
[M+CH3COO]- 445.11401 212.4
[M+Na-2H]- 407.07483 181.5
[M]+ 386.09961 186.8
[M]- 386.10071 186.8
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