PubChemLite - Chembl329131 (C28H32N2O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H32N2O2S/c31-33(32,27-14-8-3-9-15-27)30-21-26(28(22-30)25-12-6-2-7-13-25)20-29-18-16-24(17-19-29)23-10-4-1-5-11-23/h1-15,24,26,28H,16-22H2/t26-,28+/m0/s1

InChIKey

WNJMESXYCKJYEA-XTEPFMGCSA-N

Compound name

1-[[(3S,4S)-1-(benzenesulfonyl)-4-phenylpyrrolidin-3-yl]methyl]-4-phenylpiperidine

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]+	461.22572	212.8
[M+Na]+	483.20766	215.9
[M-H]-	459.21116	223.9
[M+NH4]+	478.25226	219.3
[M+K]+	499.18160	208.3
[M+H-H2O]+	443.21570	201.0
[M+HCOO]-	505.21664	221.8
[M+CH3COO]-	519.23229	219.0
[M+Na-2H]-	481.19311	209.2
[M]+	460.21789	207.7
[M]-	460.21899	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.22572

212.8

[M+Na]+

483.20766

215.9

[M-H]-

459.21116

223.9

[M+NH4]+

478.25226

219.3

[M+K]+

499.18160

208.3

[M+H-H2O]+

443.21570

201.0

[M+HCOO]-

505.21664

221.8

[M+CH3COO]-

519.23229

219.0

[M+Na-2H]-

481.19311

209.2

[M]+

460.21789

207.7

[M]-

460.21899

207.7

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

Chembl329131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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