PubChemLite - (8r,9s,10r,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (C20H24O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@]2(C#C)O

InChI

InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,4,6,12,15-18,22H,5,7-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

SWNFRSGMYREPFG-XGXHKTLJSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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	176.7
[M+Na]+	319.16686	188.2
[M-H]-	295.17036	179.4
[M+NH4]+	314.21146	198.0
[M+K]+	335.14080	174.5
[M+H-H2O]+	279.17490	165.6
[M+HCOO]-	341.17584	183.7
[M+CH3COO]-	355.19149	185.3
[M+Na-2H]-	317.15231	177.3
[M]+	296.17709	166.1
[M]-	296.17819	166.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.18492

176.7

[M+Na]+

319.16686

188.2

[M-H]-

295.17036

179.4

[M+NH4]+

314.21146

198.0

[M+K]+

335.14080

174.5

[M+H-H2O]+

279.17490

165.6

[M+HCOO]-

341.17584

183.7

[M+CH3COO]-

355.19149

185.3

[M+Na-2H]-

317.15231

177.3

[M]+

296.17709

166.1

[M]-

296.17819

166.1

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

(8r,9s,10r,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe