CID 6433658

Methyl beta-eleostearate

Structural Information

Molecular Formula

C₁₉H₃₂O₂

SMILES

CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC

InChI

InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10+

InChIKey

KOJYENXGDXRGDK-OBWVEWQSSA-N

Compound name

methyl (9E,11E,13E)-octadeca-9,11,13-trienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 292.24023 Da
Monoisotopic Mass: 6.7
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]+	293.247506	179.0
[M+Na]+	315.229448	182.1
[M-H]-	291.232954	177.2
[M+NH4]+	310.274053	194.8
[M+K]+	331.203388	177.5
[M+H-H2O]+	275.237490	172.4
[M+HCOO]-	337.238431	198.9
[M+CH3COO]-	351.254081	204.9
[M+Na-2H]-	313.214896	178.0
[M]+	292.23968142	184.4
[M]-	292.24077858	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe