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]+ 207.13796 145.6
[M+Na]+ 229.11990 153.6
[M-H]- 205.12340 150.1
[M+NH4]+ 224.16450 169.9
[M+K]+ 245.09384 151.0
[M+H-H2O]+ 189.12794 141.6
[M+HCOO]- 251.12888 164.9
[M+CH3COO]- 265.14453 188.0
[M+Na-2H]- 227.10535 147.6
[M]+ 206.13013 144.4
[M]- 206.13123 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.