Chembl294635 (C25H23N3O3S)

Structural Information

Molecular Formula

SMILES

C1CN(C(C1=O)SC2=CC=CC=C2)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CN=CC=C4

InChI

InChI=1S/C25H23N3O3S/c29-22-13-15-28(25(22)32-20-11-5-2-6-12-20)24(31)21(16-18-8-3-1-4-9-18)27-23(30)19-10-7-14-26-17-19/h1-12,14,17,21,25H,13,15-16H2,(H,27,30)/t21-,25?/m0/s1

InChIKey

GMYBUCVGSASGRX-BWDMCYIDSA-N

Compound name

N-[(2S)-1-oxo-1-(3-oxo-2-phenylsulfanylpyrrolidin-1-yl)-3-phenylpropan-2-yl]pyridine-3-carboxamide

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]+	446.153306	206.1
[M+Na]+	468.135248	209.2
[M-H]-	444.138754	215.3
[M+NH4]+	463.179853	212.9
[M+K]+	484.109188	203.1
[M+H-H2O]+	428.143290	195.2
[M+HCOO]-	490.144231	219.0
[M+CH3COO]-	504.159881	213.0
[M+Na-2H]-	466.120696	202.8
[M]+	445.14548142	205.3
[M]-	445.14657858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.153306

206.1

[M+Na]+

468.135248

209.2

[M-H]-

444.138754

215.3

[M+NH4]+

463.179853

212.9

[M+K]+

484.109188

203.1

[M+H-H2O]+

428.143290

195.2

[M+HCOO]-

490.144231

219.0

[M+CH3COO]-

504.159881

213.0

[M+Na-2H]-

466.120696

202.8

[M]+

445.14548142

205.3

[M]-

445.14657858

205.3

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

Chembl294635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe