CID 16061089

17(18)-epete

Structural Information

Molecular Formula
C20H30O3
SMILES
CCC1C(O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-
InChIKey
GPQVVJQEBXAKBJ-JPURVOHMSA-N
Compound name
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

198
Patents

318.21948 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 180.8
[M+Na]+ 341.208698 186.4
[M-H]- 317.212204 183.1
[M+NH4]+ 336.253303 189.2
[M+K]+ 357.182638 180.1
[M+H-H2O]+ 301.216740 173.5
[M+HCOO]- 363.217681 198.7
[M+CH3COO]- 377.233331 208.3
[M+Na-2H]- 339.194146 180.2
[M]+ 318.21893142 187.6
[M]- 318.22002858 187.6
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