CID 5320256

Octadecyl ferulate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+
InChIKey
SESLBPIXVOYQJJ-LSDHQDQOSA-N
Compound name
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

446.3396 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 220.0
[M+Na]+ 469.32882 220.8
[M-H]- 445.33232 219.3
[M+NH4]+ 464.37342 228.7
[M+K]+ 485.30276 215.0
[M+H-H2O]+ 429.33686 210.8
[M+HCOO]- 491.33780 236.8
[M+CH3COO]- 505.35345 233.5
[M+Na-2H]- 467.31427 215.1
[M]+ 446.33905 229.2
[M]- 446.34015 229.2
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