PubChemLite - Thieno[3,2-b]pyridine-2-sulfonic acid [2-oxo-1-(1h-pyrrolo[2,3-c]pyridin-2-ylmethyl)-pyrrolidin-3-yl]-amide (C19H17N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)[C@H]1NS(=O)(=O)C2=CC3=C(S2)C=CC=N3)CC4=CC5=C(N4)C=NC=C5

InChI

InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1

InChIKey

PLXOQMHGHDZMSX-AWEZNQCLSA-N

Compound name

N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-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]+	428.08455	196.5
[M+Na]+	450.06649	209.1
[M-H]-	426.06999	204.6
[M+NH4]+	445.11109	209.3
[M+K]+	466.04043	202.7
[M+H-H2O]+	410.07453	192.0
[M+HCOO]-	472.07547	207.7
[M+CH3COO]-	486.09112	206.6
[M+Na-2H]-	448.05194	197.1
[M]+	427.07672	202.7
[M]-	427.07782	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.08455

196.5

[M+Na]+

450.06649

209.1

[M-H]-

426.06999

204.6

[M+NH4]+

445.11109

209.3

[M+K]+

466.04043

202.7

[M+H-H2O]+

410.07453

192.0

[M+HCOO]-

472.07547

207.7

[M+CH3COO]-

486.09112

206.6

[M+Na-2H]-

448.05194

197.1

[M]+

427.07672

202.7

[M]-

427.07782

202.7

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 [2-oxo-1-(1h-pyrrolo[2,3-c]pyridin-2-ylmethyl)-pyrrolidin-3-yl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe