CID 131751742

(4alpha,5alpha)-11-eremophilene-2,9-dione

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1CC(=O)CC2C1(CC(CC2=O)C(=C)C)C
InChI
InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3
InChIKey
FFYAYKVAOOBUBP-UHFFFAOYSA-N
Compound name
4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 152.3
[M+Na]+ 257.151208 158.7
[M-H]- 233.154714 156.1
[M+NH4]+ 252.195813 173.6
[M+K]+ 273.125148 155.7
[M+H-H2O]+ 217.159250 147.6
[M+HCOO]- 279.160191 167.4
[M+CH3COO]- 293.175841 195.4
[M+Na-2H]- 255.136656 153.1
[M]+ 234.16144142 147.9
[M]- 234.16253858 147.9
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

No patent data available for this compound.