Enzalutamide metabolite m6 (C21H16F4N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H16F4N4O3S/c1-20(2)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-10-30/h3-8,30H,10H2,1-2H3,(H,27,31)

InChIKey

GCQDHCAKABLTGP-UHFFFAOYSA-N

Compound name

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

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]+	481.095196	208.2
[M+Na]+	503.077138	219.3
[M-H]-	479.080644	208.6
[M+NH4]+	498.121743	215.7
[M+K]+	519.051078	211.6
[M+H-H2O]+	463.085180	191.3
[M+HCOO]-	525.086121	213.0
[M+CH3COO]-	539.101771	242.3
[M+Na-2H]-	501.062586	202.8
[M]+	480.08737142	200.8
[M]-	480.08846858	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.095196

208.2

[M+Na]+

503.077138

219.3

[M-H]-

479.080644

208.6

[M+NH4]+

498.121743

215.7

[M+K]+

519.051078

211.6

[M+H-H2O]+

463.085180

191.3

[M+HCOO]-

525.086121

213.0

[M+CH3COO]-

539.101771

242.3

[M+Na-2H]-

501.062586

202.8

[M]+

480.08737142

200.8

[M]-

480.08846858

200.8

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

Enzalutamide metabolite m6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe