PubChemLite - Chembl81252 (C32H40ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC(=CC=C3)Cl)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C32H40ClN3O4S/c1-3-36(32(37)40-25-26-11-6-4-7-12-26)30-18-21-35(22-19-30)20-17-28(27-13-10-14-29(33)23-27)24-34(2)41(38,39)31-15-8-5-9-16-31/h4-16,23,28,30H,3,17-22,24-25H2,1-2H3/t28-/m1/s1

InChIKey

KWILXWLMEXXFLT-MUUNZHRXSA-N

Compound name

benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-ethylcarbamate

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]+	598.25008	240.6
[M+Na]+	620.23202	239.5
[M-H]-	596.23552	251.3
[M+NH4]+	615.27662	242.2
[M+K]+	636.20596	235.0
[M+H-H2O]+	580.24006	228.3
[M+HCOO]-	642.24100	247.1
[M+CH3COO]-	656.25665	262.3
[M+Na-2H]-	618.21747	238.1
[M]+	597.24225	244.9
[M]-	597.24335	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.25008

240.6

[M+Na]+

620.23202

239.5

[M-H]-

596.23552

251.3

[M+NH4]+

615.27662

242.2

[M+K]+

636.20596

235.0

[M+H-H2O]+

580.24006

228.3

[M+HCOO]-

642.24100

247.1

[M+CH3COO]-

656.25665

262.3

[M+Na-2H]-

618.21747

238.1

[M]+

597.24225

244.9

[M]-

597.24335

244.9

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

Chembl81252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe