PubChemLite - Chembl205706 (C31H42Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC=C(C=C1)CC2CCN(CC2)CCCN(C3=CC(=C(C=C3)Cl)Cl)C(=O)C4CCN(CC4)S(=O)(=O)C

InChI

InChI=1S/C31H42Cl2N4O4S/c1-34(2)30(38)25-7-5-23(6-8-25)21-24-11-17-35(18-12-24)15-4-16-37(27-9-10-28(32)29(33)22-27)31(39)26-13-19-36(20-14-26)42(3,40)41/h5-10,22,24,26H,4,11-21H2,1-3H3

InChIKey

SEVIDRCPHNOAJR-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-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]+	637.23768	243.7
[M+Na]+	659.21962	243.1
[M-H]-	635.22312	252.7
[M+NH4]+	654.26422	243.8
[M+K]+	675.19356	238.5
[M+H-H2O]+	619.22766	232.6
[M+HCOO]-	681.22860	240.7
[M+CH3COO]-	695.24425	269.5
[M+Na-2H]-	657.20507	237.3
[M]+	636.22985	246.6
[M]-	636.23095	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.23768

243.7

[M+Na]+

659.21962

243.1

[M-H]-

635.22312

252.7

[M+NH4]+

654.26422

243.8

[M+K]+

675.19356

238.5

[M+H-H2O]+

619.22766

232.6

[M+HCOO]-

681.22860

240.7

[M+CH3COO]-

695.24425

269.5

[M+Na-2H]-

657.20507

237.3

[M]+

636.22985

246.6

[M]-

636.23095

246.6

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

Chembl205706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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