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

332
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

literature stripe

Patent stripe

patents stripe