PubChemLite - Schembl3038333 (C31H43Cl2N3O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=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/C31H43Cl2N3O5S2/c1-23(2)43(40,41)28-8-5-24(6-9-28)21-25-11-17-34(18-12-25)15-4-16-36(27-7-10-29(32)30(33)22-27)31(37)26-13-19-35(20-14-26)42(3,38)39/h5-10,22-23,25-26H,4,11-21H2,1-3H3

InChIKey

JVIFBTHIQKSTLM-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-propan-2-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]+	672.20943	243.9
[M+Na]+	694.19137	243.5
[M-H]-	670.19487	251.4
[M+NH4]+	689.23597	242.7
[M+K]+	710.16531	237.9
[M+H-H2O]+	654.19941	234.8
[M+HCOO]-	716.20035	233.9
[M+CH3COO]-	730.21600	266.9
[M+Na-2H]-	692.17682	240.0
[M]+	671.20160	247.1
[M]-	671.20270	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.20943

243.9

[M+Na]+

694.19137

243.5

[M-H]-

670.19487

251.4

[M+NH4]+

689.23597

242.7

[M+K]+

710.16531

237.9

[M+H-H2O]+

654.19941

234.8

[M+HCOO]-

716.20035

233.9

[M+CH3COO]-

730.21600

266.9

[M+Na-2H]-

692.17682

240.0

[M]+

671.20160

247.1

[M]-

671.20270

247.1

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

Schembl3038333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe