CID 44256558

9z,12z,15z-octadecatrienyl acetate

Structural Information

Molecular Formula
C20H34O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=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/h4-5,7-8,10-11H,3,6,9,12-19H2,1-2H3/b5-4-,8-7-,11-10-
InChIKey
TVTWTKPHQHZEGD-YSTUJMKBSA-N
Compound name
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

306.2559 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.263176 183.5
[M+Na]+ 329.245118 186.2
[M-H]- 305.248624 181.5
[M+NH4]+ 324.289723 198.7
[M+K]+ 345.219058 181.3
[M+H-H2O]+ 289.253160 176.7
[M+HCOO]- 351.254101 203.0
[M+CH3COO]- 365.269751 207.9
[M+Na-2H]- 327.230566 182.0
[M]+ 306.25535142 189.3
[M]- 306.25644858 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

literature stripe

Patent stripe

patents stripe