CID 71668340

8-oxo-ete(1-)

Structural Information

Molecular Formula
C20H30O3
SMILES
CCCCC/C=C\C/C=C\C=C\C(=O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+
InChIKey
ULAXHDZCBOQYGV-HEJOTXCHSA-N
Compound name
(5Z,9E,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

318.21948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 183.8
[M+Na]+ 341.208698 186.4
[M-H]- 317.212204 180.5
[M+NH4]+ 336.253303 197.5
[M+K]+ 357.182638 180.4
[M+H-H2O]+ 301.216740 177.4
[M+HCOO]- 363.217681 201.6
[M+CH3COO]- 377.233331 206.4
[M+Na-2H]- 339.194146 180.7
[M]+ 318.21893142 187.1
[M]- 318.22002858 187.1
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

patents stripe