PubChemLite - Esaxerenone (C22H21F3N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C)CCO)C3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)

InChIKey

NOSNHVJANRODGR-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

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]+	467.12468	209.4
[M+Na]+	489.10662	216.8
[M+NH4]+	484.15122	211.5
[M+K]+	505.08056	212.4
[M-H]-	465.11012	207.3
[M+Na-2H]-	487.09207	212.5
[M]+	466.11685	209.8
[M]-	466.11795	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12468

209.4

[M+Na]+

489.10662

216.8

[M+NH4]+

484.15122

211.5

[M+K]+

505.08056

212.4

[M-H]-

465.11012

207.3

[M+Na-2H]-

487.09207

212.5

[M]+

466.11685

209.8

[M]-

466.11795

209.8

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

Esaxerenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe