CID 5320237

Octadecyl caffeate

Structural Information

Molecular Formula
C27H44O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+
InChIKey
QYVZEPLDLPYECM-XUTLUUPISA-N
Compound name
octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

404
Patents

432.32397 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 215.7
[M+Na]+ 455.31319 216.4
[M-H]- 431.31669 213.7
[M+NH4]+ 450.35779 224.2
[M+K]+ 471.28713 210.0
[M+H-H2O]+ 415.32123 206.9
[M+HCOO]- 477.32217 231.3
[M+CH3COO]- 491.33782 228.2
[M+Na-2H]- 453.29864 210.8
[M]+ 432.32342 222.6
[M]- 432.32452 222.6
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.