CID 131751099

[(4e,6e,12z)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate

Structural Information

Molecular Formula
C18H20O4
SMILES
C/C=C\C#CC#C/C=C/C=C/C(CCOC(=O)C)OC(=O)C
InChI
InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4-,11-10+,13-12+
InChIKey
PGHCYQUSYHWJAI-YSQYCKBNSA-N
Compound name
[(4E,6E,12Z)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.13617 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 176.1
[M+Na]+ 323.12539 183.9
[M-H]- 299.12889 176.2
[M+NH4]+ 318.16999 186.2
[M+K]+ 339.09933 179.4
[M+H-H2O]+ 283.13343 161.9
[M+HCOO]- 345.13437 183.3
[M+CH3COO]- 359.15002 220.6
[M+Na-2H]- 321.11084 172.6
[M]+ 300.13562 170.5
[M]- 300.13672 170.5
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.