CID 71307305

11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

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
2
Annotation Hits

2
References

2
Patents

332.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 182.9
[M+Na]+ 355.187978 189.0
[M-H]- 331.191484 181.0
[M+NH4]+ 350.232583 191.2
[M+K]+ 371.161918 184.3
[M+H-H2O]+ 315.196020 168.8
[M+HCOO]- 377.196961 187.6
[M+CH3COO]- 391.212611 223.5
[M+Na-2H]- 353.173426 178.1
[M]+ 332.19821142 176.4
[M]- 332.19930858 176.4
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.