CID 6431005

Cis-linoleic acid

Structural Information

Molecular Formula

C₁₇H₃₀O₂

SMILES

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

InChI

InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,18,19)/b6-5-,9-8-

InChIKey

LEIXEEFBKOMCEQ-AFJQJTPPSA-N

Compound name

(9Z,12Z)-heptadeca-9,12-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 199
Patents: 266.22458 Da
Monoisotopic Mass: 6.0
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]+	267.231856	171.9
[M+Na]+	289.213798	175.0
[M-H]-	265.217304	168.9
[M+NH4]+	284.258403	187.9
[M+K]+	305.187738	170.5
[M+H-H2O]+	249.221840	165.8
[M+HCOO]-	311.222781	190.7
[M+CH3COO]-	325.238431	198.5
[M+Na-2H]-	287.199246	171.4
[M]+	266.22403142	175.5
[M]-	266.22512858	175.5

Literature stripe

literature stripe

Patent stripe

patents stripe