CID 5283162

12-oxoete

Structural Information

Molecular Formula
C20H30O3
SMILES
CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
InChIKey
GURBRQGDZZKITB-VXBMJZGYSA-N
Compound name
(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

31
Patents

318.21948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 184.9
[M+Na]+ 341.20870 191.3
[M+NH4]+ 336.25330 188.0
[M+K]+ 357.18264 184.0
[M-H]- 317.21220 180.9
[M+Na-2H]- 339.19415 183.0
[M]+ 318.21893 184.0
[M]- 318.22003 184.0
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