PubChemLite - Schembl4771710 (C30H40Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=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/C30H40Cl2N4O4S/c1-22(37)33-26-6-4-23(5-7-26)20-24-10-16-34(17-11-24)14-3-15-36(27-8-9-28(31)29(32)21-27)30(38)25-12-18-35(19-13-25)41(2,39)40/h4-9,21,24-25H,3,10-20H2,1-2H3,(H,33,37)

InChIKey

QMRYRYWJAWDOAB-UHFFFAOYSA-N

Compound name

N-[3-[4-[(4-acetamidophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-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]+	623.22198	240.9
[M+Na]+	645.20392	240.6
[M-H]-	621.20742	248.7
[M+NH4]+	640.24852	240.9
[M+K]+	661.17786	234.8
[M+H-H2O]+	605.21196	230.0
[M+HCOO]-	667.21290	237.7
[M+CH3COO]-	681.22855	264.0
[M+Na-2H]-	643.18937	235.4
[M]+	622.21415	242.1
[M]-	622.21525	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.22198

240.9

[M+Na]+

645.20392

240.6

[M-H]-

621.20742

248.7

[M+NH4]+

640.24852

240.9

[M+K]+

661.17786

234.8

[M+H-H2O]+

605.21196

230.0

[M+HCOO]-

667.21290

237.7

[M+CH3COO]-

681.22855

264.0

[M+Na-2H]-

643.18937

235.4

[M]+

622.21415

242.1

[M]-

622.21525

242.1

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

Schembl4771710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe