PubChemLite - Zanoterone (C23H32N2O3S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(CC5=CN(N=C5C4)S(=O)(=O)C)C

InChI

InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1

InChIKey

MHDDZDPNIDVLNK-ZGIWMXSJSA-N

Compound name

(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-methylsulfonyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol

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]+	417.22066	192.3
[M+Na]+	439.20260	199.6
[M+NH4]+	434.24720	200.0
[M+K]+	455.17654	187.8
[M-H]-	415.20610	184.1
[M+Na-2H]-	437.18805	191.5
[M]+	416.21283	191.0
[M]-	416.21393	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22066

192.3

[M+Na]+

439.20260

199.6

[M+NH4]+

434.24720

200.0

[M+K]+

455.17654

187.8

[M-H]-

415.20610

184.1

[M+Na-2H]-

437.18805

191.5

[M]+

416.21283

191.0

[M]-

416.21393

191.0

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

Zanoterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe