PubChemLite - Chembl107624 (C32H34ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CSC3=CC=CC=C23)CCC(CN4C(=O)[C@H](NC4=O)CC5=CC=CC=C5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,28H,13-19,21-22H2,(H,34,38)/t25?,28-/m1/s1

InChIKey

MYRJOJANKGSZPA-MPSNESSQSA-N

Compound name

(5R)-5-benzyl-3-[2-(3-chlorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]imidazolidine-2,4-dione

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]+	560.21333	235.7
[M+Na]+	582.19527	240.2
[M-H]-	558.19877	244.6
[M+NH4]+	577.23987	242.7
[M+K]+	598.16921	230.8
[M+H-H2O]+	542.20331	224.6
[M+HCOO]-	604.20425	236.1
[M+CH3COO]-	618.21990	239.9
[M+Na-2H]-	580.18072	226.8
[M]+	559.20550	233.7
[M]-	559.20660	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.21333

235.7

[M+Na]+

582.19527

240.2

[M-H]-

558.19877

244.6

[M+NH4]+

577.23987

242.7

[M+K]+

598.16921

230.8

[M+H-H2O]+

542.20331

224.6

[M+HCOO]-

604.20425

236.1

[M+CH3COO]-

618.21990

239.9

[M+Na-2H]-

580.18072

226.8

[M]+

559.20550

233.7

[M]-

559.20660

233.7

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

Chembl107624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe