CID 131839809

12-keto-9z,13z,15z-octadecatrienoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C=C\C(=O)C/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14H,2,5-8,10,13,15-16H2,1H3,(H,20,21)/b4-3-,12-9-,14-11+
InChIKey
KWTFJBXQTYIPIU-YMVUBCEOSA-N
Compound name
(9Z,13E,15Z)-12-oxooctadeca-9,13,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 176.5
[M+Na]+ 315.19308 179.6
[M-H]- 291.19658 173.5
[M+NH4]+ 310.23768 191.2
[M+K]+ 331.16702 174.6
[M+H-H2O]+ 275.20112 170.3
[M+HCOO]- 337.20206 194.7
[M+CH3COO]- 351.21771 201.8
[M+Na-2H]- 313.17853 174.4
[M]+ 292.20331 179.8
[M]- 292.20441 179.8
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.