CID 156136260

Schembl23067665

Structural Information

Molecular Formula

C₁₈H₃₀O₂

SMILES

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

InChI

InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h4-5,7-8,10-11H,3,6,9,12-17H2,1-2H3/b5-4+,8-7+,11-10+

InChIKey

LRGHKKFXSQEYHY-JSIPCRQOSA-N

Compound name

methyl (8E,11E,14E)-heptadeca-8,11,14-trienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 278.22458 Da
Monoisotopic Mass: 5.7
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]+	279.231856	174.5
[M+Na]+	301.213798	178.0
[M-H]-	277.217304	172.9
[M+NH4]+	296.258403	190.8
[M+K]+	317.187738	173.7
[M+H-H2O]+	261.221840	168.1
[M+HCOO]-	323.222781	194.7
[M+CH3COO]-	337.238431	201.9
[M+Na-2H]-	299.199246	174.1
[M]+	278.22403142	179.5
[M]-	278.22512858	179.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe