CID 3088965

Stearidonic acid ethyl ester

Structural Information

Molecular Formula

C₂₀H₃₂O₂

SMILES

CCC=CCC=CCC=CCC=CCCCCC(=O)OCC

InChI

InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3

InChIKey

RIDOSNBWMUADGT-UHFFFAOYSA-N

Compound name

ethyl octadeca-6,9,12,15-tetraenoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 35
Patents: 304.24023 Da
Monoisotopic Mass: 5.9
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]+	305.247506	181.8
[M+Na]+	327.229448	184.9
[M-H]-	303.232954	180.0
[M+NH4]+	322.274053	197.1
[M+K]+	343.203388	179.4
[M+H-H2O]+	287.237490	175.3
[M+HCOO]-	349.238431	201.6
[M+CH3COO]-	363.254081	206.4
[M+Na-2H]-	325.214896	180.4
[M]+	304.23968142	186.9
[M]-	304.24077858	186.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe