CID 11954058

14,15-ep-11-hetre

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCCC1C(O1)/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+
InChIKey
WLMZMBKVRPUYIG-LTCHCNGXSA-N
Compound name
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

336.23007 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.237346 183.8
[M+Na]+ 359.219288 188.3
[M-H]- 335.222794 184.7
[M+NH4]+ 354.263893 190.7
[M+K]+ 375.193228 182.5
[M+H-H2O]+ 319.227330 176.7
[M+HCOO]- 381.228271 199.4
[M+CH3COO]- 395.243921 210.1
[M+Na-2H]- 357.204736 181.8
[M]+ 336.22952142 190.4
[M]- 336.23061858 190.4
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