CID 12018904

Octadecyl p-coumarate

Structural Information

Molecular Formula
C27H44O3
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O
InChI
InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+
InChIKey
SXXOKKBSVARFFB-BSYVCWPDSA-N
Compound name
octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

416.32904 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.336316 213.4
[M+Na]+ 439.318258 213.8
[M-H]- 415.321764 212.4
[M+NH4]+ 434.362863 223.0
[M+K]+ 455.292198 207.4
[M+H-H2O]+ 399.326300 204.3
[M+HCOO]- 461.327241 230.3
[M+CH3COO]- 475.342891 227.4
[M+Na-2H]- 437.303706 209.4
[M]+ 416.32849142 220.4
[M]- 416.32958858 220.4
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