CID 6447859

Linvanil

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h4-5,7-8,10-11,19-21,28H,3,6,9,12-18,22H2,1-2H3,(H,27,29)/b5-4-,8-7-,11-10-

InChIKey

OAQVNHWNJRZYDE-YSTUJMKBSA-N

Compound name

(9Z,12Z,15Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 11
Patents: 413.293 Da
Monoisotopic Mass: 6.8
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]+	414.30028	209.5
[M+Na]+	436.28222	211.1
[M-H]-	412.28572	209.2
[M+NH4]+	431.32682	219.2
[M+K]+	452.25616	203.9
[M+H-H2O]+	396.29026	200.7
[M+HCOO]-	458.29120	228.2
[M+CH3COO]-	472.30685	228.1
[M+Na-2H]-	434.26767	205.9
[M]+	413.29245	214.2
[M]-	413.29355	214.2

Literature stripe

Patent stripe