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

17
Patents

294.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 174.5
[M+Na]+ 317.20870 180.1
[M-H]- 293.21220 177.0
[M+NH4]+ 312.25330 183.8
[M+K]+ 333.18264 175.5
[M+H-H2O]+ 277.21674 167.2
[M+HCOO]- 339.21768 192.6
[M+CH3COO]- 353.23333 205.4
[M+Na-2H]- 315.19415 174.8
[M]+ 294.21893 182.0
[M]- 294.22003 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