PubChemLite - Chembl104627 (C33H34ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)CCC(CN3C(=O)[C@H](NC3=O)CC4=CSC5=CC=CC=C54)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/t26?,30-/m1/s1

InChIKey

ZQSHCPMJOSCQPP-NPRFROTHSA-N

Compound name

(5R)-5-(1-benzothiophen-3-ylmethyl)-3-[2-(3-chlorophenyl)-4-(4-phenylpiperidin-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]+	572.21333	238.6
[M+Na]+	594.19527	243.7
[M-H]-	570.19877	249.2
[M+NH4]+	589.23987	243.0
[M+K]+	610.16921	233.7
[M+H-H2O]+	554.20331	227.5
[M+HCOO]-	616.20425	241.3
[M+CH3COO]-	630.21990	243.1
[M+Na-2H]-	592.18072	228.7
[M]+	571.20550	239.0
[M]-	571.20660	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.21333

238.6

[M+Na]+

594.19527

243.7

[M-H]-

570.19877

249.2

[M+NH4]+

589.23987

243.0

[M+K]+

610.16921

233.7

[M+H-H2O]+

554.20331

227.5

[M+HCOO]-

616.20425

241.3

[M+CH3COO]-

630.21990

243.1

[M+Na-2H]-

592.18072

228.7

[M]+

571.20550

239.0

[M]-

571.20660

239.0

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

Chembl104627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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