CID 5320238

Eicosanyl caffeate

Structural Information

Molecular Formula
C29H48O4
SMILES
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3/b23-21+
InChIKey
LTSJTDDQUOUKJT-XTQSDGFTSA-N
Compound name
icosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 224.3
[M+Na]+ 483.34448 224.1
[M-H]- 459.34798 221.9
[M+NH4]+ 478.38908 231.6
[M+K]+ 499.31842 217.2
[M+H-H2O]+ 443.35252 215.1
[M+HCOO]- 505.35346 239.2
[M+CH3COO]- 519.36911 234.0
[M+Na-2H]- 481.32993 218.3
[M]+ 460.35471 231.9
[M]- 460.35581 231.9
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

No patent data available for this compound.