CID 6446027

54739-30-9

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

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

InChI

InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+

InChIKey

JHXAZBBVQSRKJR-BSZOFBHHSA-N

Compound name

(9Z,11E)-13-oxooctadeca-9,11-dienoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 36
References: 621
Patents: 294.21948 Da
Monoisotopic Mass: 5.2
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]+	295.22676	178.1
[M+Na]+	317.20870	180.7
[M-H]-	293.21220	175.0
[M+NH4]+	312.25330	192.7
[M+K]+	333.18264	176.4
[M+H-H2O]+	277.21674	171.7
[M+HCOO]-	339.21768	196.0
[M+CH3COO]-	353.23333	203.3
[M+Na-2H]-	315.19415	175.9
[M]+	294.21893	182.1
[M]-	294.22003	182.1

Literature stripe

literature stripe

Patent stripe

patents stripe