PubChemLite - N-desmethyl enzalutamide (C20H14F4N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)

InChIKey

JSFOGZGIBIQRPU-UHFFFAOYSA-N

Compound name

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

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]+	451.08464	202.1
[M+Na]+	473.06658	214.3
[M-H]-	449.07008	203.4
[M+NH4]+	468.11118	211.1
[M+K]+	489.04052	206.3
[M+H-H2O]+	433.07462	185.1
[M+HCOO]-	495.07556	207.7
[M+CH3COO]-	509.09121	239.8
[M+Na-2H]-	471.05203	196.1
[M]+	450.07681	194.0
[M]-	450.07791	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.08464

202.1

[M+Na]+

473.06658

214.3

[M-H]-

449.07008

203.4

[M+NH4]+

468.11118

211.1

[M+K]+

489.04052

206.3

[M+H-H2O]+

433.07462

185.1

[M+HCOO]-

495.07556

207.7

[M+CH3COO]-

509.09121

239.8

[M+Na-2H]-

471.05203

196.1

[M]+

450.07681

194.0

[M]-

450.07791

194.0

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

N-desmethyl enzalutamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe