PubChemLite - Schembl8332065 (C29H33FN2O2S2)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H33FN2O2S2/c1-31(36(33,34)26-7-3-2-4-8-26)21-24(23-11-13-25(30)14-12-23)15-18-32-19-16-29(17-20-32)22-35-28-10-6-5-9-27(28)29/h2-14,24H,15-22H2,1H3/t24-/m1/s1

InChIKey

NMAKNPPLMYCJTO-XMMPIXPASA-N

Compound name

N-[(2S)-2-(4-fluorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide

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]+	525.20408	222.4
[M+Na]+	547.18602	225.9
[M-H]-	523.18952	230.5
[M+NH4]+	542.23062	231.9
[M+K]+	563.15996	219.2
[M+H-H2O]+	507.19406	212.3
[M+HCOO]-	569.19500	226.8
[M+CH3COO]-	583.21065	227.8
[M+Na-2H]-	545.17147	222.1
[M]+	524.19625	221.5
[M]-	524.19735	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.20408

222.4

[M+Na]+

547.18602

225.9

[M-H]-

523.18952

230.5

[M+NH4]+

542.23062

231.9

[M+K]+

563.15996

219.2

[M+H-H2O]+

507.19406

212.3

[M+HCOO]-

569.19500

226.8

[M+CH3COO]-

583.21065

227.8

[M+Na-2H]-

545.17147

222.1

[M]+

524.19625

221.5

[M]-

524.19735

221.5

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

Schembl8332065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe