PubChemLite - Sch-211803 (C31H36ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C(=O)N2CCC(CC2)N3CCC(CC3)CC4=CC=C(C=C4)S(=O)(=O)C5=CC(=CC=C5)Cl)N

InChI

InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3

InChIKey

VMJKUCKTXMESQR-UHFFFAOYSA-N

Compound name

(2-amino-3-methylphenyl)-[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

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]+	566.22388	235.5
[M+Na]+	588.20582	237.7
[M-H]-	564.20932	245.3
[M+NH4]+	583.25042	236.3
[M+K]+	604.17976	229.4
[M+H-H2O]+	548.21386	222.8
[M+HCOO]-	610.21480	236.1
[M+CH3COO]-	624.23045	238.9
[M+Na-2H]-	586.19127	230.2
[M]+	565.21605	231.3
[M]-	565.21715	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.22388

235.5

[M+Na]+

588.20582

237.7

[M-H]-

564.20932

245.3

[M+NH4]+

583.25042

236.3

[M+K]+

604.17976

229.4

[M+H-H2O]+

548.21386

222.8

[M+HCOO]-

610.21480

236.1

[M+CH3COO]-

624.23045

238.9

[M+Na-2H]-

586.19127

230.2

[M]+

565.21605

231.3

[M]-

565.21715

231.3

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

Sch-211803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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