CID 14827985

Dtxsid201224974

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCCCCCC1C(O1)C(C#CC#CC(C=C)O)O
InChI
InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3
InChIKey
UJQVRPFUQYYCTH-UHFFFAOYSA-N
Compound name
1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

276.17255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 158.4
[M+Na]+ 299.16177 173.7
[M-H]- 275.16527 162.7
[M+NH4]+ 294.20637 167.5
[M+K]+ 315.13571 165.2
[M+H-H2O]+ 259.16981 148.5
[M+HCOO]- 321.17075 166.9
[M+CH3COO]- 335.18640 219.3
[M+Na-2H]- 297.14722 160.0
[M]+ 276.17200 156.5
[M]- 276.17310 156.5
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.