PubChemLite - Chembl107697 (C32H34ClN3O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CS(=O)C3=CC=CC=C23)CCC(CN4C(=O)[C@H](NC4=O)CC5=CC=CC=C5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C32H34ClN3O3S/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)22-40(39)29-12-5-4-11-27(29)32/h1-12,20,25,28H,13-19,21-22H2,(H,34,38)/t25?,28-,40?/m1/s1

InChIKey

COQRQYDTULKQEN-LXAXJSSNSA-N

Compound name

(5R)-5-benzyl-3-[2-(3-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]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]+	576.20818	239.0
[M+Na]+	598.19012	244.1
[M-H]-	574.19362	248.3
[M+NH4]+	593.23472	245.4
[M+K]+	614.16406	235.0
[M+H-H2O]+	558.19816	228.3
[M+HCOO]-	620.19910	239.6
[M+CH3COO]-	634.21475	243.3
[M+Na-2H]-	596.17557	229.9
[M]+	575.20035	238.1
[M]-	575.20145	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.20818

239.0

[M+Na]+

598.19012

244.1

[M-H]-

574.19362

248.3

[M+NH4]+

593.23472

245.4

[M+K]+

614.16406

235.0

[M+H-H2O]+

558.19816

228.3

[M+HCOO]-

620.19910

239.6

[M+CH3COO]-

634.21475

243.3

[M+Na-2H]-

596.17557

229.9

[M]+

575.20035

238.1

[M]-

575.20145

238.1

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

Chembl107697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe