CID 60198

Exemestane

Structural Information

Molecular Formula
C20H24O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
InChIKey
BFYIZQONLCFLEV-DAELLWKTSA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1414
References

103446
Patents

296.17764 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18492 170.7
[M+Na]+ 319.16686 178.7
[M-H]- 295.17036 176.0
[M+NH4]+ 314.21146 195.0
[M+K]+ 335.14080 172.1
[M+H-H2O]+ 279.17490 164.5
[M+HCOO]- 341.17584 183.4
[M+CH3COO]- 355.19149 181.4
[M+Na-2H]- 317.15231 171.9
[M]+ 296.17709 165.7
[M]- 296.17819 165.7
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.