Enzalutamide carboxylic acid (C20H13F4N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H13F4N3O3S/c1-19(2)17(30)26(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)27(19)12-5-6-13(16(28)29)15(21)8-12/h3-8H,1-2H3,(H,28,29)

InChIKey

MECDPCCFIDQBBP-UHFFFAOYSA-N

Compound name

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

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]+	452.068646	199.8
[M+Na]+	474.050588	212.4
[M-H]-	450.054094	200.6
[M+NH4]+	469.095193	208.8
[M+K]+	490.024528	204.5
[M+H-H2O]+	434.058630	183.3
[M+HCOO]-	496.059571	204.2
[M+CH3COO]-	510.075221	235.6
[M+Na-2H]-	472.036036	194.2
[M]+	451.06082142	192.9
[M]-	451.06191858	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.068646

199.8

[M+Na]+

474.050588

212.4

[M-H]-

450.054094

200.6

[M+NH4]+

469.095193

208.8

[M+K]+

490.024528

204.5

[M+H-H2O]+

434.058630

183.3

[M+HCOO]-

496.059571

204.2

[M+CH3COO]-

510.075221

235.6

[M+Na-2H]-

472.036036

194.2

[M]+

451.06082142

192.9

[M]-

451.06191858

192.9

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

Enzalutamide carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe