PubChemLite - Chembl205964 (C33H46Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=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/C33H46Cl2N4O4S/c1-33(2,3)36-31(40)26-8-6-24(7-9-26)22-25-12-18-37(19-13-25)16-5-17-39(28-10-11-29(34)30(35)23-28)32(41)27-14-20-38(21-15-27)44(4,42)43/h6-11,23,25,27H,5,12-22H2,1-4H3,(H,36,40)

InChIKey

AFKBGLZHUWDUOY-UHFFFAOYSA-N

Compound name

N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-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]+	665.26894	251.2
[M+Na]+	687.25088	250.0
[M-H]-	663.25438	258.9
[M+NH4]+	682.29548	249.8
[M+K]+	703.22482	244.6
[M+H-H2O]+	647.25892	240.5
[M+HCOO]-	709.25986	245.7
[M+CH3COO]-	723.27551	272.0
[M+Na-2H]-	685.23633	246.2
[M]+	664.26111	253.0
[M]-	664.26221	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.26894

251.2

[M+Na]+

687.25088

250.0

[M-H]-

663.25438

258.9

[M+NH4]+

682.29548

249.8

[M+K]+

703.22482

244.6

[M+H-H2O]+

647.25892

240.5

[M+HCOO]-

709.25986

245.7

[M+CH3COO]-

723.27551

272.0

[M+Na-2H]-

685.23633

246.2

[M]+

664.26111

253.0

[M]-

664.26221

253.0

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

Chembl205964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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