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]+ 343.22676 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

No patent data available for this compound.