PubChemLite - Exemestane (C20H24O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.18492	172.9
[M+Na]+	319.16686	184.1
[M+NH4]+	314.21146	185.6
[M+K]+	335.14080	173.8
[M-H]-	295.17036	175.9
[M+Na-2H]-	317.15231	176.4
[M]+	296.17709	175.6
[M]-	296.17819	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.18492

172.9

[M+Na]+

319.16686

184.1

[M+NH4]+

314.21146

185.6

[M+K]+

335.14080

173.8

[M-H]-

295.17036

175.9

[M+Na-2H]-

317.15231

176.4

[M]+

296.17709

175.6

[M]-

296.17819

175.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Exemestane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe