CID 5367326

55682-88-7

Structural Information

Molecular Formula

C₂₁H₃₆O₂

SMILES

CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC

InChI

InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+

InChIKey

XQAVRBUXEPJVRC-JSIPCRQOSA-N

Compound name

methyl (11E,14E,17E)-icosa-11,14,17-trienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 320.27155 Da
Monoisotopic Mass: 7.3
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]+	321.278826	187.9
[M+Na]+	343.260768	190.2
[M-H]-	319.264274	185.7
[M+NH4]+	338.305373	202.6
[M+K]+	359.234708	185.0
[M+H-H2O]+	303.268810	181.0
[M+HCOO]-	365.269751	207.2
[M+CH3COO]-	379.285401	210.9
[M+Na-2H]-	341.246216	185.9
[M]+	320.27100142	194.1
[M]-	320.27209858	194.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe