CID 5365566

2463-02-7

Structural Information

Molecular Formula

C₂₁H₃₈O₂

SMILES

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

InChI

InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7+,11-10+

InChIKey

GWJCFAOQCNNFAM-ZDVGBALWSA-N

Compound name

methyl (11E,14E)-icosa-11,14-dienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 322.28717 Da
Monoisotopic Mass: 8.0
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]+	323.29445	189.5
[M+Na]+	345.27639	191.4
[M-H]-	321.27989	187.3
[M+NH4]+	340.32099	204.1
[M+K]+	361.25033	186.9
[M+H-H2O]+	305.28443	182.5
[M+HCOO]-	367.28537	208.5
[M+CH3COO]-	381.30102	212.4
[M+Na-2H]-	343.26184	187.4
[M]+	322.28662	196.5
[M]-	322.28772	196.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe