CID 102586821

(2e,9e)-4-oxooctadeca-2,9,17-trienoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
C=CCCCCCC/C=C/CCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,9-10,15-16H,1,3-8,11-14H2,(H,20,21)/b10-9+,16-15+
InChIKey
YUAMLBJTILMTGK-DSIBUQCCSA-N
Compound name
(2E,9E)-4-oxooctadeca-2,9,17-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.20386 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 176.3
[M+Na]+ 315.19308 179.2
[M-H]- 291.19658 173.2
[M+NH4]+ 310.23768 190.9
[M+K]+ 331.16702 174.3
[M+H-H2O]+ 275.20112 170.0
[M+HCOO]- 337.20206 194.4
[M+CH3COO]- 351.21771 202.5
[M+Na-2H]- 313.17853 174.1
[M]+ 292.20331 179.6
[M]- 292.20441 179.6
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.