PubChemLite - Chembl88927 (C29H33FN2O3S2)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H33FN2O3S2/c1-31(37(34,35)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)22-36(33)28-10-6-5-9-27(28)29/h2-14,24H,15-22H2,1H3/t24-,36?/m1/s1

InChIKey

HFVUXDLREYISIA-LHTANEHXSA-N

Compound name

N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-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]+	541.19893	226.1
[M+Na]+	563.18087	230.2
[M-H]-	539.18437	234.6
[M+NH4]+	558.22547	235.1
[M+K]+	579.15481	223.7
[M+H-H2O]+	523.18891	216.2
[M+HCOO]-	585.18985	230.8
[M+CH3COO]-	599.20550	231.5
[M+Na-2H]-	561.16632	225.7
[M]+	540.19110	226.4
[M]-	540.19220	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19893

226.1

[M+Na]+

563.18087

230.2

[M-H]-

539.18437

234.6

[M+NH4]+

558.22547

235.1

[M+K]+

579.15481

223.7

[M+H-H2O]+

523.18891

216.2

[M+HCOO]-

585.18985

230.8

[M+CH3COO]-

599.20550

231.5

[M+Na-2H]-

561.16632

225.7

[M]+

540.19110

226.4

[M]-

540.19220

226.4

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

Chembl88927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe