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]+ 319.22676 183.2
[M+Na]+ 341.20870 186.0
[M-H]- 317.21220 179.8
[M+NH4]+ 336.25330 197.0
[M+K]+ 357.18264 179.5
[M+H-H2O]+ 301.21674 176.7
[M+HCOO]- 363.21768 201.9
[M+CH3COO]- 377.23333 205.6
[M+Na-2H]- 339.19415 181.4
[M]+ 318.21893 187.1
[M]- 318.22003 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