PubChemLite - Apalutamide (C21H15F4N5O2S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F

InChI

InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)

InChIKey

HJBWBFZLDZWPHF-UHFFFAOYSA-N

Compound name

4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-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]+	478.09554	206.6
[M+Na]+	500.07748	214.9
[M-H]-	476.08098	207.3
[M+NH4]+	495.12208	207.5
[M+K]+	516.05142	211.2
[M+H-H2O]+	460.08552	183.1
[M+HCOO]-	522.08646	209.4
[M+CH3COO]-	536.10211	243.5
[M+Na-2H]-	498.06293	201.1
[M]+	477.08771	205.1
[M]-	477.08881	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.09554

206.6

[M+Na]+

500.07748

214.9

[M-H]-

476.08098

207.3

[M+NH4]+

495.12208

207.5

[M+K]+

516.05142

211.2

[M+H-H2O]+

460.08552

183.1

[M+HCOO]-

522.08646

209.4

[M+CH3COO]-

536.10211

243.5

[M+Na-2H]-

498.06293

201.1

[M]+

477.08771

205.1

[M]-

477.08881

205.1

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

Apalutamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe