PubChemLite - Chembl94182 (C27H30N2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CS5

InChI

InChI=1S/C27H30N2OS/c30-27(26-12-7-17-31-26)29-19-24(25(20-29)23-10-5-2-6-11-23)18-28-15-13-22(14-16-28)21-8-3-1-4-9-21/h1-12,17,22,24-25H,13-16,18-20H2/t24-,25+/m0/s1

InChIKey

CVLFQNKIXDJJFJ-LOSJGSFVSA-N

Compound name

[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

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]+	431.21518	205.9
[M+Na]+	453.19712	209.1
[M-H]-	429.20062	217.9
[M+NH4]+	448.24172	215.9
[M+K]+	469.17106	202.2
[M+H-H2O]+	413.20516	195.5
[M+HCOO]-	475.20610	216.7
[M+CH3COO]-	489.22175	213.1
[M+Na-2H]-	451.18257	197.5
[M]+	430.20735	201.2
[M]-	430.20845	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.21518

205.9

[M+Na]+

453.19712

209.1

[M-H]-

429.20062

217.9

[M+NH4]+

448.24172

215.9

[M+K]+

469.17106

202.2

[M+H-H2O]+

413.20516

195.5

[M+HCOO]-

475.20610

216.7

[M+CH3COO]-

489.22175

213.1

[M+Na-2H]-

451.18257

197.5

[M]+

430.20735

201.2

[M]-

430.20845

201.2

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

Chembl94182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe