CID 71307305

213905-35-2

Structural Information

Molecular Formula
C20H28O4
SMILES
CC(=O)OCCCCCCCC/C=C/C(C#CC#CC(C=C)O)O
InChI
InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+
InChIKey
VVURZXYIXNNJCG-XNTDXEJSSA-N
Compound name
[(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 190.0
[M+Na]+ 355.18798 194.9
[M+NH4]+ 350.23258 187.5
[M+K]+ 371.16192 185.4
[M-H]- 331.19148 175.4
[M+Na-2H]- 353.17343 183.7
[M]+ 332.19821 185.0
[M]- 332.19931 185.0
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.