CID 24970826

10-oxo-12(z),15(z)-octadecadienoic acid

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

CC/C=C\C/C=C\CC(=O)CCCCCCCCC(=O)O

InChI

InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/b4-3-,11-8-

InChIKey

HIAXPMGDNFNROF-MLQKXRJWSA-N

Compound name

(12Z,15Z)-10-oxooctadeca-12,15-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 294.21948 Da
Monoisotopic Mass: 4.6
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]+	295.226756	178.1
[M+Na]+	317.208698	180.7
[M-H]-	293.212204	175.0
[M+NH4]+	312.253303	192.7
[M+K]+	333.182638	176.4
[M+H-H2O]+	277.216740	171.7
[M+HCOO]-	339.217681	196.0
[M+CH3COO]-	353.233331	203.3
[M+Na-2H]-	315.194146	175.9
[M]+	294.21893142	182.1
[M]-	294.22002858	182.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe