CID 5363215

(e,z)-2,13-octadecadienyl acetate

Structural Information

Molecular Formula
C20H36O2
SMILES
CCCC/C=C\CCCCCCCCC/C=C/COC(=O)C
InChI
InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,17-18H,3-5,8-16,19H2,1-2H3/b7-6-,18-17+
InChIKey
NWRSOYAGXTXEMK-NHRIVICHSA-N
Compound name
[(2E,13Z)-octadeca-2,13-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2916
Patents

308.27155 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.278826 185.1
[M+Na]+ 331.260768 187.4
[M-H]- 307.264274 183.0
[M+NH4]+ 326.305373 200.2
[M+K]+ 347.234708 183.1
[M+H-H2O]+ 291.268810 178.2
[M+HCOO]- 353.269751 204.4
[M+CH3COO]- 367.285401 209.4
[M+Na-2H]- 329.246216 183.5
[M]+ 308.27100142 191.6
[M]- 308.27209858 191.6
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