PubChemLite - Chembl207485 (C29H38Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C(=O)N)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-17-11-24(12-18-34)29(37)35(25-7-8-26(30)27(31)20-25)14-2-13-33-15-9-22(10-16-33)19-21-3-5-23(6-4-21)28(32)36/h3-8,20,22,24H,2,9-19H2,1H3,(H2,32,36)

InChIKey

GUCFYJUDEQEFSH-UHFFFAOYSA-N

Compound name

N-[3-[4-[(4-carbamoylphenyl)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]+	609.20638	237.0
[M+Na]+	631.18832	237.1
[M-H]-	607.19182	244.5
[M+NH4]+	626.23292	237.3
[M+K]+	647.16226	231.2
[M+H-H2O]+	591.19636	226.5
[M+HCOO]-	653.19730	233.5
[M+CH3COO]-	667.21295	261.5
[M+Na-2H]-	629.17377	231.0
[M]+	608.19855	237.1
[M]-	608.19965	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.20638

237.0

[M+Na]+

631.18832

237.1

[M-H]-

607.19182

244.5

[M+NH4]+

626.23292

237.3

[M+K]+

647.16226

231.2

[M+H-H2O]+

591.19636

226.5

[M+HCOO]-

653.19730

233.5

[M+CH3COO]-

667.21295

261.5

[M+Na-2H]-

629.17377

231.0

[M]+

608.19855

237.1

[M]-

608.19965

237.1

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

Chembl207485

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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