PubChemLite - Chembl207301 (C30H39Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

COC(=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/C30H39Cl2N3O5S/c1-40-30(37)25-6-4-22(5-7-25)20-23-10-16-33(17-11-23)14-3-15-35(26-8-9-27(31)28(32)21-26)29(36)24-12-18-34(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3

InChIKey

XJXVLMRPZYJMPV-UHFFFAOYSA-N

Compound name

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

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]+	624.20598	239.7
[M+Na]+	646.18792	240.0
[M-H]-	622.19142	247.8
[M+NH4]+	641.23252	239.9
[M+K]+	662.16186	235.0
[M+H-H2O]+	606.19596	228.8
[M+HCOO]-	668.19690	235.7
[M+CH3COO]-	682.21255	260.9
[M+Na-2H]-	644.17337	233.6
[M]+	623.19815	242.8
[M]-	623.19925	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.20598

239.7

[M+Na]+

646.18792

240.0

[M-H]-

622.19142

247.8

[M+NH4]+

641.23252

239.9

[M+K]+

662.16186

235.0

[M+H-H2O]+

606.19596

228.8

[M+HCOO]-

668.19690

235.7

[M+CH3COO]-

682.21255

260.9

[M+Na-2H]-

644.17337

233.6

[M]+

623.19815

242.8

[M]-

623.19925

242.8

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

Chembl207301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe