CID 9839084

9-oxoode

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

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

InChI

InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+

InChIKey

LUZSWWYKKLTDHU-ZJHFMPGASA-N

Compound name

(10E,12Z)-9-oxooctadeca-10,12-dienoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 183
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]+	295.226756	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

literature stripe

Patent stripe

patents stripe