CID 118796881

14-oxo-dohe(1-)

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.226756 189.4
[M+Na]+ 365.208698 191.9
[M-H]- 341.212204 185.9
[M+NH4]+ 360.253303 202.1
[M+K]+ 381.182638 184.2
[M+H-H2O]+ 325.216740 182.9
[M+HCOO]- 387.217681 206.9
[M+CH3COO]- 401.233331 209.4
[M+Na-2H]- 363.194146 185.4
[M]+ 342.21893142 191.9
[M]- 342.22002858 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

No patent data available for this compound.