PubChemLite - Schembl4777876 (C30H42Cl2N4O5S2)

Structural Information

Molecular Formula

SMILES

CN(C)S(=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/C30H42Cl2N4O5S2/c1-33(2)43(40,41)27-8-5-23(6-9-27)21-24-11-17-34(18-12-24)15-4-16-36(26-7-10-28(31)29(32)22-26)30(37)25-13-19-35(20-14-25)42(3,38)39/h5-10,22,24-25H,4,11-21H2,1-3H3

InChIKey

HKDNJTJCHBDTHP-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidin-1-yl]propyl]-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]+	673.20468	244.5
[M+Na]+	695.18662	244.0
[M-H]-	671.19012	253.2
[M+NH4]+	690.23122	243.5
[M+K]+	711.16056	239.2
[M+H-H2O]+	655.19466	235.0
[M+HCOO]-	717.19560	237.1
[M+CH3COO]-	731.21125	271.2
[M+Na-2H]-	693.17207	242.4
[M]+	672.19685	248.4
[M]-	672.19795	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.20468

244.5

[M+Na]+

695.18662

244.0

[M-H]-

671.19012

253.2

[M+NH4]+

690.23122

243.5

[M+K]+

711.16056

239.2

[M+H-H2O]+

655.19466

235.0

[M+HCOO]-

717.19560

237.1

[M+CH3COO]-

731.21125

271.2

[M+Na-2H]-

693.17207

242.4

[M]+

672.19685

248.4

[M]-

672.19795

248.4

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

Schembl4777876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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