CID 6446027

(9z,11e)-13-oxooctadeca-9,11-dienoic acid

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
3
Annotation Hits

30
References

293
Patents

294.21948 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe