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]+ 235.16927 152.3
[M+Na]+ 257.15121 158.7
[M-H]- 233.15471 156.1
[M+NH4]+ 252.19581 173.6
[M+K]+ 273.12515 155.7
[M+H-H2O]+ 217.15925 147.6
[M+HCOO]- 279.16019 167.4
[M+CH3COO]- 293.17584 195.4
[M+Na-2H]- 255.13666 153.1
[M]+ 234.16144 147.9
[M]- 234.16254 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.