PubChemLite - Rpr130737 (C21H21N5O4S2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)[C@H]1NS(=O)(=O)C2=CC=C(S2)C3=CN=CC=C3)CC4=C(C=CC(=C4)C(=N)N)O

InChI

InChI=1S/C21H21N5O4S2/c22-20(23)13-3-4-17(27)15(10-13)12-26-9-7-16(21(26)28)25-32(29,30)19-6-5-18(31-19)14-2-1-8-24-11-14/h1-6,8,10-11,16,25,27H,7,9,12H2,(H3,22,23)/t16-/m0/s1

InChIKey

MKXLWSHXRLAPHM-INIZCTEOSA-N

Compound name

4-hydroxy-3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]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]+	472.11078	203.3
[M+Na]+	494.09272	210.5
[M+NH4]+	489.13732	207.4
[M+K]+	510.06666	207.0
[M-H]-	470.09622	207.8
[M+Na-2H]-	492.07817	209.3
[M]+	471.10295	205.9
[M]-	471.10405	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.11078

203.3

[M+Na]+

494.09272

210.5

[M+NH4]+

489.13732

207.4

[M+K]+

510.06666

207.0

[M-H]-

470.09622

207.8

[M+Na-2H]-

492.07817

209.3

[M]+

471.10295

205.9

[M]-

471.10405

205.9

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

Rpr130737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe