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

1
Patents

286.1569 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 173.7
[M+Na]+ 309.146118 181.1
[M-H]- 285.149624 173.0
[M+NH4]+ 304.190723 183.7
[M+K]+ 325.120058 175.9
[M+H-H2O]+ 269.154160 159.8
[M+HCOO]- 331.155101 180.4
[M+CH3COO]- 345.170751 219.4
[M+Na-2H]- 307.131566 170.8
[M]+ 286.15635142 167.1
[M]- 286.15744858 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

patents stripe