PubChemLite - Chembl330528 (C29H32N2O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CS(=O)C3=CC=CC=C23)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)S(=O)(=O)C6=CC=CC=C6

InChI

InChI=1S/C29H32N2O3S2/c32-35-22-29(27-13-7-8-14-28(27)35)15-17-30(18-16-29)19-24-20-31(21-26(24)23-9-3-1-4-10-23)36(33,34)25-11-5-2-6-12-25/h1-14,24,26H,15-22H2/t24-,26+,35?/m0/s1

InChIKey

IUMHTNIGQVOIEZ-ALIQMBEYSA-N

Compound name

1'-[[(3S,4S)-1-(benzenesulfonyl)-4-phenylpyrrolidin-3-yl]methyl]spiro[2H-1-benzothiophene-3,4'-piperidine] 1-oxide

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]+	521.19268	225.1
[M+Na]+	543.17462	231.5
[M-H]-	519.17812	236.5
[M+NH4]+	538.21922	235.5
[M+K]+	559.14856	224.3
[M+H-H2O]+	503.18266	217.1
[M+HCOO]-	565.18360	229.5
[M+CH3COO]-	579.19925	231.4
[M+Na-2H]-	541.16007	221.7
[M]+	520.18485	223.5
[M]-	520.18595	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19268

225.1

[M+Na]+

543.17462

231.5

[M-H]-

519.17812

236.5

[M+NH4]+

538.21922

235.5

[M+K]+

559.14856

224.3

[M+H-H2O]+

503.18266

217.1

[M+HCOO]-

565.18360

229.5

[M+CH3COO]-

579.19925

231.4

[M+Na-2H]-

541.16007

221.7

[M]+

520.18485

223.5

[M]-

520.18595

223.5

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

Chembl330528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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