PubChemLite - Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide (C21H19N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)[C@H]1NS(=O)(=O)C2=CC3=C(S2)C=CC=N3)CC4=CC5=C(C=C4)C=CN=C5N

InChI

InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1

InChIKey

NVKDOURNRJCKJE-INIZCTEOSA-N

Compound name

N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

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]+	454.10021	201.9
[M+Na]+	476.08215	212.5
[M-H]-	452.08565	210.2
[M+NH4]+	471.12675	212.7
[M+K]+	492.05609	205.2
[M+H-H2O]+	436.09019	195.7
[M+HCOO]-	498.09113	212.6
[M+CH3COO]-	512.10678	210.9
[M+Na-2H]-	474.06760	204.4
[M]+	453.09238	206.0
[M]-	453.09348	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.10021

201.9

[M+Na]+

476.08215

212.5

[M-H]-

452.08565

210.2

[M+NH4]+

471.12675

212.7

[M+K]+

492.05609

205.2

[M+H-H2O]+

436.09019

195.7

[M+HCOO]-

498.09113

212.6

[M+CH3COO]-

512.10678

210.9

[M+Na-2H]-

474.06760

204.4

[M]+

453.09238

206.0

[M]-

453.09348

206.0

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

Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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