PubChemLite - Elexacaftor (C26H34F3N7O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C

InChI

InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1

InChIKey

MVRHVFSOIWFBTE-INIZCTEOSA-N

Compound name

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-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]+	598.24178	228.6
[M+Na]+	620.22372	233.2
[M+NH4]+	615.26832	228.5
[M+K]+	636.19766	234.3
[M-H]-	596.22722	224.5
[M+Na-2H]-	618.20917	231.7
[M]+	597.23395	228.0
[M]-	597.23505	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.24178

228.6

[M+Na]+

620.22372

233.2

[M+NH4]+

615.26832

228.5

[M+K]+

636.19766

234.3

[M-H]-

596.22722

224.5

[M+Na-2H]-

618.20917

231.7

[M]+

597.23395

228.0

[M]-

597.23505

228.0

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

Elexacaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe