PubChemLite - (s)-n-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide (C33H32F3N3O3S)

Structural Information

Molecular Formula

SMILES

C1CN([C@H](CN1)CCC2=C(C=CC=C2F)NC(=O)CC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1

InChIKey

QQUFYXWRXCEMDE-MHZLTWQESA-N

Compound name

N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide

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]+	608.21898	241.9
[M+Na]+	630.20092	243.9
[M-H]-	606.20442	247.2
[M+NH4]+	625.24552	239.0
[M+K]+	646.17486	234.1
[M+H-H2O]+	590.20896	225.7
[M+HCOO]-	652.20990	245.3
[M+CH3COO]-	666.22555	243.6
[M+Na-2H]-	628.18637	237.6
[M]+	607.21115	235.1
[M]-	607.21225	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.21898

241.9

[M+Na]+

630.20092

243.9

[M-H]-

606.20442

247.2

[M+NH4]+

625.24552

239.0

[M+K]+

646.17486

234.1

[M+H-H2O]+

590.20896

225.7

[M+HCOO]-

652.20990

245.3

[M+CH3COO]-

666.22555

243.6

[M+Na-2H]-

628.18637

237.6

[M]+

607.21115

235.1

[M]-

607.21225

235.1

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

(s)-n-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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