PubChemLite - Proxalutamide (C24H19F4N5O2S)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N(C(=S)N1C2=CN=C(C=C2)CCCC3=NC=CO3)C4=C(C(=C(C=C4)C#N)C(F)(F)F)F)C

InChI

InChI=1S/C24H19F4N5O2S/c1-23(2)21(34)32(17-9-6-14(12-29)19(20(17)25)24(26,27)28)22(36)33(23)16-8-7-15(31-13-16)4-3-5-18-30-10-11-35-18/h6-11,13H,3-5H2,1-2H3

InChIKey

KCBJGVDOSBKVKP-UHFFFAOYSA-N

Compound name

4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]pyridin-3-yl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

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]+	518.12685	212.9
[M+Na]+	540.10879	225.9
[M-H]-	516.11229	215.1
[M+NH4]+	535.15339	217.8
[M+K]+	556.08273	217.4
[M+H-H2O]+	500.11683	193.9
[M+HCOO]-	562.11777	216.9
[M+CH3COO]-	576.13342	218.5
[M+Na-2H]-	538.09424	205.8
[M]+	517.11902	208.6
[M]-	517.12012	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.12685

212.9

[M+Na]+

540.10879

225.9

[M-H]-

516.11229

215.1

[M+NH4]+

535.15339

217.8

[M+K]+

556.08273

217.4

[M+H-H2O]+

500.11683

193.9

[M+HCOO]-

562.11777

216.9

[M+CH3COO]-

576.13342

218.5

[M+Na-2H]-

538.09424

205.8

[M]+

517.11902

208.6

[M]-

517.12012

208.6

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

Proxalutamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe