PubChemLite - Chembl302877 (C29H25N3O3S)

Structural Information

Molecular Formula

SMILES

C1CN(C(C1=O)SC2=CC=CC=C2)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=NC5=CC=CC=C5C=C4

InChI

InChI=1S/C29H25N3O3S/c33-26-17-18-32(29(26)36-22-12-5-2-6-13-22)28(35)25(19-20-9-3-1-4-10-20)31-27(34)24-16-15-21-11-7-8-14-23(21)30-24/h1-16,25,29H,17-19H2,(H,31,34)/t25-,29?/m0/s1

InChIKey

QAXMGKRIAPSLNZ-GMMLNUAGSA-N

Compound name

N-[(2S)-1-oxo-1-(3-oxo-2-phenylsulfanylpyrrolidin-1-yl)-3-phenylpropan-2-yl]quinoline-2-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]+	496.16893	217.9
[M+Na]+	518.15087	221.0
[M-H]-	494.15437	227.6
[M+NH4]+	513.19547	223.5
[M+K]+	534.12481	214.2
[M+H-H2O]+	478.15891	206.7
[M+HCOO]-	540.15985	229.0
[M+CH3COO]-	554.17550	223.8
[M+Na-2H]-	516.13632	215.3
[M]+	495.16110	217.5
[M]-	495.16220	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.16893

217.9

[M+Na]+

518.15087

221.0

[M-H]-

494.15437

227.6

[M+NH4]+

513.19547

223.5

[M+K]+

534.12481

214.2

[M+H-H2O]+

478.15891

206.7

[M+HCOO]-

540.15985

229.0

[M+CH3COO]-

554.17550

223.8

[M+Na-2H]-

516.13632

215.3

[M]+

495.16110

217.5

[M]-

495.16220

217.5

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

Chembl302877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe