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
2
Annotation Hits

0
References

2
Patents

276.17255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.179826 158.4
[M+Na]+ 299.161768 173.7
[M-H]- 275.165274 162.7
[M+NH4]+ 294.206373 167.5
[M+K]+ 315.135708 165.2
[M+H-H2O]+ 259.169810 148.5
[M+HCOO]- 321.170751 166.9
[M+CH3COO]- 335.186401 219.3
[M+Na-2H]- 297.147216 160.0
[M]+ 276.17200142 156.5
[M]- 276.17309858 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

patents stripe