CID 16061051

9s,10-epoxy-10,12z-octadecadienoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCC/C=C\C=C/1\[C@@H](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/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1
InChIKey
LVVCDOSOKGYQFY-KKJXIILJSA-N
Compound name
8-[(2S,3Z)-3-[(Z)-oct-2-enylidene]oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

22
Patents

294.21948 Da
Monoisotopic Mass

5.6
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

No literature data available for this compound.

Patent stripe

patents stripe