CID 24822699

4-oxo docosahexaenoic acid

Structural Information

Molecular Formula
C22H30O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCC(=O)O
InChI
InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+
InChIKey
UHNUULCIKILOHW-PQVBWYSWSA-N
Compound name
(5E,7Z,10Z,13Z,16Z,19Z)-4-oxodocosa-5,7,10,13,16,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

342.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 189.4
[M+Na]+ 365.20870 191.9
[M-H]- 341.21220 185.9
[M+NH4]+ 360.25330 202.1
[M+K]+ 381.18264 184.2
[M+H-H2O]+ 325.21674 182.9
[M+HCOO]- 387.21768 206.9
[M+CH3COO]- 401.23333 209.4
[M+Na-2H]- 363.19415 185.4
[M]+ 342.21893 191.9
[M]- 342.22003 191.9
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