CID 85167039

Eremopetasinorone a

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1C(=O)CCC2C1(C=C(C2)C(=O)C)C
InChI
InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3
InChIKey
JJZRURWGJILXRH-UHFFFAOYSA-N
Compound name
2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 145.6
[M+Na]+ 229.119898 153.6
[M-H]- 205.123404 150.1
[M+NH4]+ 224.164503 169.9
[M+K]+ 245.093838 151.0
[M+H-H2O]+ 189.127940 141.6
[M+HCOO]- 251.128881 164.9
[M+CH3COO]- 265.144531 188.0
[M+Na-2H]- 227.105346 147.6
[M]+ 206.13013142 144.4
[M]- 206.13122858 144.4
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.