PubChemLite - Chembl379082 (C32H39ClN2O5S2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC=C3)Cl)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C32H39ClN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1

InChIKey

KDZIBHRPMCHQOB-WJOKGBTCSA-N

Compound name

N-[1-[(3R)-3-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

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]+	631.20618	243.2
[M+Na]+	653.18812	244.4
[M-H]-	629.19162	252.9
[M+NH4]+	648.23272	243.9
[M+K]+	669.16206	238.1
[M+H-H2O]+	613.19616	232.9
[M+HCOO]-	675.19710	242.5
[M+CH3COO]-	689.21275	261.8
[M+Na-2H]-	651.17357	241.4
[M]+	630.19835	248.1
[M]-	630.19945	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.20618

243.2

[M+Na]+

653.18812

244.4

[M-H]-

629.19162

252.9

[M+NH4]+

648.23272

243.9

[M+K]+

669.16206

238.1

[M+H-H2O]+

613.19616

232.9

[M+HCOO]-

675.19710

242.5

[M+CH3COO]-

689.21275

261.8

[M+Na-2H]-

651.17357

241.4

[M]+

630.19835

248.1

[M]-

630.19945

248.1

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

Chembl379082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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