CID 14522983

Hexadecyl (e)-ferulate

Structural Information

Molecular Formula

C₂₆H₄₂O₄

SMILES

CCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18-

InChIKey

ZISDTRGMDDVTKY-ZZEZOPTASA-N

Compound name

hexadecyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 11
Patents: 418.30832 Da
Monoisotopic Mass: 9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	419.315596	211.3
[M+Na]+	441.297538	212.9
[M-H]-	417.301044	210.9
[M+NH4]+	436.342143	221.1
[M+K]+	457.271478	207.5
[M+H-H2O]+	401.305580	202.5
[M+HCOO]-	463.306521	228.8
[M+CH3COO]-	477.322171	227.6
[M+Na-2H]-	439.282986	207.3
[M]+	418.30777142	219.8
[M]-	418.30886858	219.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.