PubChemLite - Chembl431111 (C29H32N2O4S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CS(=O)(=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/C29H32N2O4S2/c32-36(33)22-29(27-13-7-8-14-28(27)36)15-17-30(18-16-29)19-24-20-31(21-26(24)23-9-3-1-4-10-23)37(34,35)25-11-5-2-6-12-25/h1-14,24,26H,15-22H2/t24-,26+/m0/s1

InChIKey

BVANZKRFYXZAHF-AZGAKELHSA-N

Compound name

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

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]+	537.18764	228.5
[M+Na]+	559.16958	235.6
[M-H]-	535.17308	239.9
[M+NH4]+	554.21418	239.9
[M+K]+	575.14352	229.1
[M+H-H2O]+	519.17762	220.4
[M+HCOO]-	581.17856	233.1
[M+CH3COO]-	595.19421	234.9
[M+Na-2H]-	557.15503	227.2
[M]+	536.17981	228.1
[M]-	536.18091	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.18764

228.5

[M+Na]+

559.16958

235.6

[M-H]-

535.17308

239.9

[M+NH4]+

554.21418

239.9

[M+K]+

575.14352

229.1

[M+H-H2O]+

519.17762

220.4

[M+HCOO]-

581.17856

233.1

[M+CH3COO]-

595.19421

234.9

[M+Na-2H]-

557.15503

227.2

[M]+

536.17981

228.1

[M]-

536.18091

228.1

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

Chembl431111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe