CID 325292

Cadabicilone

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1C2CCC3(CCC(=O)C(C3C2OC1=O)C)C
InChI
InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3
InChIKey
BXRGGUXPWTWACZ-UHFFFAOYSA-N
Compound name
3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 156.1
[M+Na]+ 273.14611 163.7
[M-H]- 249.14961 161.5
[M+NH4]+ 268.19071 178.5
[M+K]+ 289.12005 161.3
[M+H-H2O]+ 233.15415 151.8
[M+HCOO]- 295.15509 170.2
[M+CH3COO]- 309.17074 196.8
[M+Na-2H]- 271.13156 157.7
[M]+ 250.15634 153.5
[M]- 250.15744 153.5
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.