CID 134812106

16-oxo-octadeca-9z,17-dien-12,14-diynoic acid

Structural Information

Molecular Formula
C18H22O3
SMILES
C=CC(=O)C#CC#CC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H22O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-3,5H,1,4,6-8,10,12,14,16H2,(H,20,21)/b5-3-
InChIKey
RDXYIPKEXLIJQI-HYXAFXHYSA-N
Compound name
(9Z)-16-oxooctadeca-9,17-dien-12,14-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 173.7
[M+Na]+ 309.14612 181.1
[M-H]- 285.14962 173.0
[M+NH4]+ 304.19072 183.7
[M+K]+ 325.12006 175.9
[M+H-H2O]+ 269.15416 159.8
[M+HCOO]- 331.15510 180.4
[M+CH3COO]- 345.17075 219.4
[M+Na-2H]- 307.13157 170.8
[M]+ 286.15635 167.1
[M]- 286.15745 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.