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]+ 417.33632 213.4
[M+Na]+ 439.31826 213.8
[M-H]- 415.32176 212.4
[M+NH4]+ 434.36286 223.0
[M+K]+ 455.29220 207.4
[M+H-H2O]+ 399.32630 204.3
[M+HCOO]- 461.32724 230.3
[M+CH3COO]- 475.34289 227.4
[M+Na-2H]- 437.30371 209.4
[M]+ 416.32849 220.4
[M]- 416.32959 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.