CID 57489663

Panaquinquecol 6

Structural Information

Molecular Formula
C19H26O4
SMILES
CCCCCCCC1C(O1)C(C#CC#CC(C=C)O)OC(=O)C
InChI
InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3
InChIKey
GWHBQXMCXHWXBO-UHFFFAOYSA-N
Compound name
[1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

41
Patents

318.1831 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.190376 166.2
[M+Na]+ 341.172318 181.2
[M-H]- 317.175824 171.1
[M+NH4]+ 336.216923 174.5
[M+K]+ 357.146258 173.0
[M+H-H2O]+ 301.180360 155.8
[M+HCOO]- 363.181301 174.7
[M+CH3COO]- 377.196951 225.3
[M+Na-2H]- 339.157766 166.5
[M]+ 318.18255142 165.8
[M]- 318.18364858 165.8
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