CID 72551583

20-oxoarachidonate

Structural Information

Molecular Formula
C20H30O3
SMILES
C(CCC=O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,19H,2,5,8,11,13-18H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-
InChIKey
IDPOCGHKMNIWBB-DTLRTWKJSA-N
Compound name
(5Z,8Z,11Z,14Z)-20-oxoicosa-5,8,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

318.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 183.2
[M+Na]+ 341.208698 186.0
[M-H]- 317.212204 179.8
[M+NH4]+ 336.253303 197.0
[M+K]+ 357.182638 179.5
[M+H-H2O]+ 301.216740 176.7
[M+HCOO]- 363.217681 201.9
[M+CH3COO]- 377.233331 205.6
[M+Na-2H]- 339.194146 181.4
[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