CID 16061060

Alpha-9(10)-epode

Structural Information

Molecular Formula
C18H30O3
SMILES
CC/C=C\C/C=C\CC1C(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/b4-3-,10-7-
InChIKey
JTEGNNHWOIJBJZ-ZJSQCTGTSA-N
Compound name
8-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

31
Patents

294.21948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 174.5
[M+Na]+ 317.208698 180.1
[M-H]- 293.212204 177.0
[M+NH4]+ 312.253303 183.8
[M+K]+ 333.182638 175.5
[M+H-H2O]+ 277.216740 167.2
[M+HCOO]- 339.217681 192.6
[M+CH3COO]- 353.233331 205.4
[M+Na-2H]- 315.194146 174.8
[M]+ 294.21893142 182.0
[M]- 294.22002858 182.0
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