Enzalutamide (C21H16F4N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)

InChIKey

WXCXUHSOUPDCQV-UHFFFAOYSA-N

Compound name

4-[3-[4-cyano-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]+	465.10030	205.1
[M+Na]+	487.08224	217.0
[M-H]-	463.08574	206.7
[M+NH4]+	482.12684	213.9
[M+K]+	503.05618	209.1
[M+H-H2O]+	447.09028	187.8
[M+HCOO]-	509.09122	211.0
[M+CH3COO]-	523.10687	242.2
[M+Na-2H]-	485.06769	199.6
[M]+	464.09247	198.0
[M]-	464.09357	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10030

205.1

[M+Na]+

487.08224

217.0

[M-H]-

463.08574

206.7

[M+NH4]+

482.12684

213.9

[M+K]+

503.05618

209.1

[M+H-H2O]+

447.09028

187.8

[M+HCOO]-

509.09122

211.0

[M+CH3COO]-

523.10687

242.2

[M+Na-2H]-

485.06769

199.6

[M]+

464.09247

198.0

[M]-

464.09357

198.0

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

Enzalutamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe