CID 168289002

Chembl5197942

Structural Information

Molecular Formula
C19H28O4
SMILES
C/C(=C\C/C=C(/C)\C=C)/CCC=C(COC(=O)C)COC(=O)C
InChI
InChI=1S/C19H28O4/c1-6-15(2)9-7-10-16(3)11-8-12-19(13-22-17(4)20)14-23-18(5)21/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3/b15-9-,16-10+
InChIKey
BRJLYVYGXYFXAJ-CKOAPEAFSA-N
Compound name
[(6E,9Z)-2-(acetyloxymethyl)-6,10-dimethyldodeca-2,6,9,11-tetraenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.19876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 181.4
[M+Na]+ 343.18798 184.3
[M-H]- 319.19148 180.0
[M+NH4]+ 338.23258 195.6
[M+K]+ 359.16192 181.5
[M+H-H2O]+ 303.19602 175.3
[M+HCOO]- 365.19696 198.3
[M+CH3COO]- 379.21261 209.7
[M+Na-2H]- 341.17343 175.9
[M]+ 320.19821 185.7
[M]- 320.19931 185.7
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

No patent data available for this compound.