PubChemLite - (2s)-n-[(3s)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2h-thieno[2,3-b]pyrrole-5-carboxamide (C18H15ClN4O3S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(=O)N(C2=CC=CC=C21)CC(=O)N)NC(=O)C3=CC4=C[C@@H](SC4=N3)Cl

InChI

InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

InChIKey

ACSGSLPOHKRZCY-GXTWGEPZSA-N

Compound name

(2S)-N-[(3S)-1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide

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]+	403.06261	191.6
[M+Na]+	425.04455	200.3
[M-H]-	401.04805	197.9
[M+NH4]+	420.08915	206.3
[M+K]+	441.01849	194.4
[M+H-H2O]+	385.05259	185.7
[M+HCOO]-	447.05353	201.4
[M+CH3COO]-	461.06918	201.1
[M+Na-2H]-	423.03000	189.1
[M]+	402.05478	195.3
[M]-	402.05588	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.06261

191.6

[M+Na]+

425.04455

200.3

[M-H]-

401.04805

197.9

[M+NH4]+

420.08915

206.3

[M+K]+

441.01849

194.4

[M+H-H2O]+

385.05259

185.7

[M+HCOO]-

447.05353

201.4

[M+CH3COO]-

461.06918

201.1

[M+Na-2H]-

423.03000

189.1

[M]+

402.05478

195.3

[M]-

402.05588

195.3

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

(2s)-n-[(3s)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2h-thieno[2,3-b]pyrrole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe