CID 5312904

12-oxo-5e,8e,10z-heptadecatrienoic acid

Structural Information

Molecular Formula
C17H26O3
SMILES
CCCCCC(=O)/C=C\C=C\C/C=C/CCCC(=O)O
InChI
InChI=1S/C17H26O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11-
InChIKey
BEHRKNVAYQNKGG-XTYDYNBASA-N
Compound name
(5E,8E,10Z)-12-oxoheptadeca-5,8,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

278.1882 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 172.0
[M+Na]+ 301.17742 175.5
[M-H]- 277.18092 169.2
[M+NH4]+ 296.22202 187.3
[M+K]+ 317.15136 170.8
[M+H-H2O]+ 261.18546 166.0
[M+HCOO]- 323.18640 190.5
[M+CH3COO]- 337.20205 198.8
[M+Na-2H]- 299.16287 170.4
[M]+ 278.18765 174.9
[M]- 278.18875 174.9
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

No patent data available for this compound.