PubChemLite - Relacorilant (C27H22F4N6O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)F

InChI

InChI=1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1

InChIKey

WANIDIGFXJFFEL-SANMLTNESA-N

Compound name

[(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone

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]+	587.14833	217.5
[M+Na]+	609.13027	226.1
[M+NH4]+	604.17487	219.7
[M+K]+	625.10421	222.3
[M-H]-	585.13377	215.0
[M+Na-2H]-	607.11572	222.5
[M]+	586.14050	218.1
[M]-	586.14160	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.14833

217.5

[M+Na]+

609.13027

226.1

[M+NH4]+

604.17487

219.7

[M+K]+

625.10421

222.3

[M-H]-

585.13377

215.0

[M+Na-2H]-

607.11572

222.5

[M]+

586.14050

218.1

[M]-

586.14160

218.1

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

Relacorilant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe