PubChemLite - Chembl207487 (C29H39Cl2N3O5S2)

Structural Information

Molecular Formula

SMILES

CS(=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/C29H39Cl2N3O5S2/c1-40(36,37)26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3

InChIKey

GHWFPMGRAHZAFP-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-methylsulfonylphenyl)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]+	644.17812	239.8
[M+Na]+	666.16006	240.6
[M-H]-	642.16356	247.5
[M+NH4]+	661.20466	239.7
[M+K]+	682.13400	234.6
[M+H-H2O]+	626.16810	230.5
[M+HCOO]-	688.16904	231.3
[M+CH3COO]-	702.18469	260.8
[M+Na-2H]-	664.14551	236.9
[M]+	643.17029	242.6
[M]-	643.17139	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.17812

239.8

[M+Na]+

666.16006

240.6

[M-H]-

642.16356

247.5

[M+NH4]+

661.20466

239.7

[M+K]+

682.13400

234.6

[M+H-H2O]+

626.16810

230.5

[M+HCOO]-

688.16904

231.3

[M+CH3COO]-

702.18469

260.8

[M+Na-2H]-

664.14551

236.9

[M]+

643.17029

242.6

[M]-

643.17139

242.6

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

Chembl207487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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