PubChemLite - Chembl207633 (C29H37Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H37Cl2N3O5S/c1-40(38,39)33-17-11-23(12-18-33)28(35)34(25-7-8-26(30)27(31)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(6-4-21)29(36)37/h3-8,20,22-23H,2,9-19H2,1H3,(H,36,37)

InChIKey

WNDVAOQILMPKNL-UHFFFAOYSA-N

Compound name

4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid

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]+	610.19038	234.3
[M+Na]+	632.17232	234.6
[M-H]-	608.17582	241.2
[M+NH4]+	627.21692	234.4
[M+K]+	648.14626	229.0
[M+H-H2O]+	592.18036	224.2
[M+HCOO]-	654.18130	229.2
[M+CH3COO]-	668.19695	256.9
[M+Na-2H]-	630.15777	228.5
[M]+	609.18255	235.5
[M]-	609.18365	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.19038

234.3

[M+Na]+

632.17232

234.6

[M-H]-

608.17582

241.2

[M+NH4]+

627.21692

234.4

[M+K]+

648.14626

229.0

[M+H-H2O]+

592.18036

224.2

[M+HCOO]-

654.18130

229.2

[M+CH3COO]-

668.19695

256.9

[M+Na-2H]-

630.15777

228.5

[M]+

609.18255

235.5

[M]-

609.18365

235.5

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

Chembl207633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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