PubChemLite - Bamocaftor (C28H32F3N5O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCCC4(CC4)C(F)(F)F)C(=O)NS(=O)(=O)C5=CC=CC=C5)(C)C

InChI

InChI=1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1

InChIKey

IGEOJNMYRZUKIK-IBGZPJMESA-N

Compound name

N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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]+	592.21998	227.6
[M+Na]+	614.20192	235.1
[M-H]-	590.20542	234.9
[M+NH4]+	609.24652	228.3
[M+K]+	630.17586	229.5
[M+H-H2O]+	574.20996	218.5
[M+HCOO]-	636.21090	234.3
[M+CH3COO]-	650.22655	252.0
[M+Na-2H]-	612.18737	225.8
[M]+	591.21215	231.8
[M]-	591.21325	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.21998

227.6

[M+Na]+

614.20192

235.1

[M-H]-

590.20542

234.9

[M+NH4]+

609.24652

228.3

[M+K]+

630.17586

229.5

[M+H-H2O]+

574.20996

218.5

[M+HCOO]-

636.21090

234.3

[M+CH3COO]-

650.22655

252.0

[M+Na-2H]-

612.18737

225.8

[M]+

591.21215

231.8

[M]-

591.21325

231.8

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

Bamocaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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