PubChemLite - 143760-24-1 (C36H41F2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O)C5=CC=CC=C5

InChI

InChI=1S/C36H41F2N3O3S/c1-28-9-19-35(20-10-28)45(43,44)41(33-6-3-2-4-7-33)27-34(42)26-40-24-22-39(23-25-40)21-5-8-36(29-11-15-31(37)16-12-29)30-13-17-32(38)18-14-30/h2-4,6-7,9-20,34,36,42H,5,8,21-27H2,1H3

InChIKey

XFCBUBRGKMUYIN-UHFFFAOYSA-N

Compound name

N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide

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]+	634.29098	249.5
[M+Na]+	656.27292	248.9
[M-H]-	632.27642	256.4
[M+NH4]+	651.31752	245.8
[M+K]+	672.24686	241.0
[M+H-H2O]+	616.28096	233.4
[M+HCOO]-	678.28190	253.2
[M+CH3COO]-	692.29755	265.8
[M+Na-2H]-	654.25837	244.7
[M]+	633.28315	245.9
[M]-	633.28425	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.29098

249.5

[M+Na]+

656.27292

248.9

[M-H]-

632.27642

256.4

[M+NH4]+

651.31752

245.8

[M+K]+

672.24686

241.0

[M+H-H2O]+

616.28096

233.4

[M+HCOO]-

678.28190

253.2

[M+CH3COO]-

692.29755

265.8

[M+Na-2H]-

654.25837

244.7

[M]+

633.28315

245.9

[M]-

633.28425

245.9

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

143760-24-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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