PubChemLite - Androgen receptor antagonist 2 (C21H15F5N4O2S)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=C(C(=C(C=C3)C#N)C(F)(F)F)F)C

InChI

InChI=1S/C21H15F5N4O2S/c1-20(2)18(32)29(14-7-4-10(9-27)15(16(14)23)21(24,25)26)19(33)30(20)11-5-6-12(13(22)8-11)17(31)28-3/h4-8H,1-3H3,(H,28,31)

InChIKey

CGRMNGGGSWLDDC-UHFFFAOYSA-N

Compound name

4-[3-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

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]+	483.09088	205.4
[M+Na]+	505.07282	217.9
[M-H]-	481.07632	206.0
[M+NH4]+	500.11742	213.7
[M+K]+	521.04676	209.8
[M+H-H2O]+	465.08086	187.7
[M+HCOO]-	527.08180	210.4
[M+CH3COO]-	541.09745	245.7
[M+Na-2H]-	503.05827	199.1
[M]+	482.08305	197.7
[M]-	482.08415	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.09088

205.4

[M+Na]+

505.07282

217.9

[M-H]-

481.07632

206.0

[M+NH4]+

500.11742

213.7

[M+K]+

521.04676

209.8

[M+H-H2O]+

465.08086

187.7

[M+HCOO]-

527.08180

210.4

[M+CH3COO]-

541.09745

245.7

[M+Na-2H]-

503.05827

199.1

[M]+

482.08305

197.7

[M]-

482.08415

197.7

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

Androgen receptor antagonist 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe