PubChemLite - Rpr131247 (C19H19N5O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1

InChIKey

PQJGWYQPOHCEDO-ZDUSSCGKSA-N

Compound name

4-hydroxy-3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide

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]+	446.09514	198.6
[M+Na]+	468.07708	206.3
[M-H]-	444.08058	205.7
[M+NH4]+	463.12168	208.6
[M+K]+	484.05102	199.6
[M+H-H2O]+	428.08512	192.6
[M+HCOO]-	490.08606	209.7
[M+CH3COO]-	504.10171	206.8
[M+Na-2H]-	466.06253	199.7
[M]+	445.08731	200.1
[M]-	445.08841	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.09514

198.6

[M+Na]+

468.07708

206.3

[M-H]-

444.08058

205.7

[M+NH4]+

463.12168

208.6

[M+K]+

484.05102

199.6

[M+H-H2O]+

428.08512

192.6

[M+HCOO]-

490.08606

209.7

[M+CH3COO]-

504.10171

206.8

[M+Na-2H]-

466.06253

199.7

[M]+

445.08731

200.1

[M]-

445.08841

200.1

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

Rpr131247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe