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

33
Patents

274.1569 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.164176 150.5
[M+Na]+ 297.146118 170.9
[M-H]- 273.149624 160.4
[M+NH4]+ 292.190723 158.2
[M+K]+ 313.120058 161.1
[M+H-H2O]+ 257.154160 144.2
[M+HCOO]- 319.155101 161.9
[M+CH3COO]- 333.170751 225.6
[M+Na-2H]- 295.131566 156.0
[M]+ 274.15635142 154.5
[M]- 274.15744858 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