CID 16759347

Gamma-linoleoyl dopamine

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,12-13,18-19,22,28-29H,2-5,8,11,14-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-,13-12-

InChIKey

BONADYPROORJTR-QNEBEIHSSA-N

Compound name

(6Z,9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-6,9,12-trienamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 413.293 Da
Monoisotopic Mass: 6.9
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	210.6
[M-H]-	412.28572	207.8
[M+NH4]+	431.32682	218.5
[M+K]+	452.25616	202.6
[M+H-H2O]+	396.29026	200.9
[M+HCOO]-	458.29120	226.7
[M+CH3COO]-	472.30685	225.7
[M+Na-2H]-	434.26767	205.5
[M]+	413.29245	212.2
[M]-	413.29355	212.2

Literature stripe

Patent stripe