PubChemLite - Olacaftor (C29H34FN3O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(N(C1)C2=C(C=CC(=N2)C3=CC(=CC(=C3)F)OCC(C)C)C(=O)NS(=O)(=O)C4=CC=CC=C4)(C)C

InChI

InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/t20-/m0/s1

InChIKey

NHOUNZMCSIHKHJ-FQEVSTJZSA-N

Compound name

N-(benzenesulfonyl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-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]+	540.23268	228.9
[M+Na]+	562.21462	234.5
[M-H]-	538.21812	237.7
[M+NH4]+	557.25922	235.0
[M+K]+	578.18856	228.9
[M+H-H2O]+	522.22266	218.0
[M+HCOO]-	584.22360	238.8
[M+CH3COO]-	598.23925	249.4
[M+Na-2H]-	560.20007	224.8
[M]+	539.22485	232.1
[M]-	539.22595	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.23268

228.9

[M+Na]+

562.21462

234.5

[M-H]-

538.21812

237.7

[M+NH4]+

557.25922

235.0

[M+K]+

578.18856

228.9

[M+H-H2O]+

522.22266

218.0

[M+HCOO]-

584.22360

238.8

[M+CH3COO]-

598.23925

249.4

[M+Na-2H]-

560.20007

224.8

[M]+

539.22485

232.1

[M]-

539.22595

232.1

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

Olacaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe