CID 10468587

Panaquinquecol 4

Structural Information

Molecular Formula
C17H22O3
SMILES
CCCCCCCC1C(O1)CC#CC#CC(=O)C2CO2
InChI
InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3
InChIKey
ZDTPCVGIYZHVNO-UHFFFAOYSA-N
Compound name
6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

274.1569 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 150.5
[M+Na]+ 297.14612 170.9
[M-H]- 273.14962 160.4
[M+NH4]+ 292.19072 158.2
[M+K]+ 313.12006 161.1
[M+H-H2O]+ 257.15416 144.2
[M+HCOO]- 319.15510 161.9
[M+CH3COO]- 333.17075 225.6
[M+Na-2H]- 295.13157 156.0
[M]+ 274.15635 154.5
[M]- 274.15745 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe