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

3
Patents

460.35526 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.362536 224.3
[M+Na]+ 483.344478 224.1
[M-H]- 459.347984 221.9
[M+NH4]+ 478.389083 231.6
[M+K]+ 499.318418 217.2
[M+H-H2O]+ 443.352520 215.1
[M+HCOO]- 505.353461 239.2
[M+CH3COO]- 519.369111 234.0
[M+Na-2H]- 481.329926 218.3
[M]+ 460.35471142 231.9
[M]- 460.35580858 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

patents stripe