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]+ 301.143446 176.1
[M+Na]+ 323.125388 183.9
[M-H]- 299.128894 176.2
[M+NH4]+ 318.169993 186.2
[M+K]+ 339.099328 179.4
[M+H-H2O]+ 283.133430 161.9
[M+HCOO]- 345.134371 183.3
[M+CH3COO]- 359.150021 220.6
[M+Na-2H]- 321.110836 172.6
[M]+ 300.13562142 170.5
[M]- 300.13671858 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.