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 182.9
[M+Na]+ 355.18798 189.0
[M-H]- 331.19148 181.0
[M+NH4]+ 350.23258 191.2
[M+K]+ 371.16192 184.3
[M+H-H2O]+ 315.19602 168.8
[M+HCOO]- 377.19696 187.6
[M+CH3COO]- 391.21261 223.5
[M+Na-2H]- 353.17343 178.1
[M]+ 332.19821 176.4
[M]- 332.19931 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.