CID 550598

Cohulupone

Structural Information

Molecular Formula
C19H26O4
SMILES
CC(C)C(=O)C1C(=O)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C
InChI
InChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3
InChIKey
HMEGPOIWNGKXBR-UHFFFAOYSA-N
Compound name
3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

318.1831 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 170.8
[M+Na]+ 341.17232 177.3
[M-H]- 317.17582 174.1
[M+NH4]+ 336.21692 189.5
[M+K]+ 357.14626 174.3
[M+H-H2O]+ 301.18036 167.5
[M+HCOO]- 363.18130 188.0
[M+CH3COO]- 377.19695 211.7
[M+Na-2H]- 339.15777 164.9
[M]+ 318.18255 173.2
[M]- 318.18365 173.2
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