PubChemLite - Schembl4776956 (C32H44Cl2N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C32H44Cl2N4O6S2/c1-45(40,41)36-17-11-27(12-18-36)32(39)38(28-5-8-30(33)31(34)24-28)14-2-13-35-15-9-26(10-16-35)23-25-3-6-29(7-4-25)46(42,43)37-19-21-44-22-20-37/h3-8,24,26-27H,2,9-23H2,1H3

InChIKey

SWYRBPRKVRFFDK-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-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]+	715.21523	250.0
[M+Na]+	737.19717	247.8
[M-H]-	713.20067	258.5
[M+NH4]+	732.24177	243.7
[M+K]+	753.17111	244.1
[M+H-H2O]+	697.20521	239.2
[M+HCOO]-	759.20615	236.6
[M+CH3COO]-	773.22180	271.4
[M+Na-2H]-	735.18262	247.4
[M]+	714.20740	249.6
[M]-	714.20850	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.21523

250.0

[M+Na]+

737.19717

247.8

[M-H]-

713.20067

258.5

[M+NH4]+

732.24177

243.7

[M+K]+

753.17111

244.1

[M+H-H2O]+

697.20521

239.2

[M+HCOO]-

759.20615

236.6

[M+CH3COO]-

773.22180

271.4

[M+Na-2H]-

735.18262

247.4

[M]+

714.20740

249.6

[M]-

714.20850

249.6

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

Schembl4776956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe