CID 44256557

3z,6z,9z-octadecatrienyl acetate

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCOC(=O)C
InChI
InChI=1S/C20H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11,13-14,16-17H,3-9,12,15,18-19H2,1-2H3/b11-10-,14-13-,17-16-
InChIKey
BNPSOFTUHIKBRZ-NWFXIAEYSA-N
Compound name
[(3Z,6Z,9Z)-octadeca-3,6,9-trienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

306.2559 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.26318 183.5
[M+Na]+ 329.24512 186.2
[M-H]- 305.24862 181.5
[M+NH4]+ 324.28972 198.7
[M+K]+ 345.21906 181.3
[M+H-H2O]+ 289.25316 176.7
[M+HCOO]- 351.25410 203.0
[M+CH3COO]- 365.26975 207.9
[M+Na-2H]- 327.23057 182.0
[M]+ 306.25535 189.3
[M]- 306.25645 189.3
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