PubChemLite - N-(5-chloro-benzo[b]thiophen-3-ylmethyl)-2-[6-chloro-oxo-3-(2-pyridin-2-yl-ethylamino)-2h-pyrazin-1-yl]-acetamide (C22H23Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

C1[C@H](N([C@H](C(=N1)NCCC2=CC=CC=N2)O)CC(=O)NCC3=CSC4=C3C=C(C=C4)Cl)Cl

InChI

InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1

InChIKey

SOBGXPPOYFFGTK-UGKGYDQZSA-N

Compound name

N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(3R,5S)-3-chloro-5-hydroxy-6-(2-pyridin-2-ylethylamino)-3,5-dihydro-2H-pyrazin-4-yl]acetamide

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]+	492.10222	208.5
[M+Na]+	514.08416	216.4
[M-H]-	490.08766	213.5
[M+NH4]+	509.12876	215.6
[M+K]+	530.05810	207.7
[M+H-H2O]+	474.09220	199.5
[M+HCOO]-	536.09314	212.5
[M+CH3COO]-	550.10879	215.3
[M+Na-2H]-	512.06961	208.0
[M]+	491.09439	213.7
[M]-	491.09549	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.10222

208.5

[M+Na]+

514.08416

216.4

[M-H]-

490.08766

213.5

[M+NH4]+

509.12876

215.6

[M+K]+

530.05810

207.7

[M+H-H2O]+

474.09220

199.5

[M+HCOO]-

536.09314

212.5

[M+CH3COO]-

550.10879

215.3

[M+Na-2H]-

512.06961

208.0

[M]+

491.09439

213.7

[M]-

491.09549

213.7

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

N-(5-chloro-benzo[b]thiophen-3-ylmethyl)-2-[6-chloro-oxo-3-(2-pyridin-2-yl-ethylamino)-2h-pyrazin-1-yl]-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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