CID 101804

4-oxo-9,11,13-octadecatrienoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCC=CC=CC=CCCCCC(=O)CCC(=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/h5-10H,2-4,11-16H2,1H3,(H,20,21)
InChIKey
DTRGDWOPRCXRET-UHFFFAOYSA-N
Compound name
4-oxooctadeca-9,11,13-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2962
Patents

292.20386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.211136 176.5
[M+Na]+ 315.193078 179.6
[M-H]- 291.196584 173.5
[M+NH4]+ 310.237683 191.2
[M+K]+ 331.167018 174.6
[M+H-H2O]+ 275.201120 170.3
[M+HCOO]- 337.202061 194.7
[M+CH3COO]- 351.217711 201.8
[M+Na-2H]- 313.178526 174.4
[M]+ 292.20331142 179.8
[M]- 292.20440858 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

literature stripe

Patent stripe

patents stripe