PubChemLite - (s)-2-chloro-n-(1-(2-(2-hydroxyethylamino)-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6h-thieno[2,3-b]pyrrole-5-carboxamide (C20H19ClN4O4S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(=O)N(C2=CC=CC=C21)CC(=O)NCCO)NC(=O)C3=CC4=C(N3)SC(=C4)Cl

InChI

InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1

InChIKey

VUKPNWLGSLOHIF-AWEZNQCLSA-N

Compound name

2-chloro-N-[(3S)-1-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-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]+	447.08882	199.6
[M+Na]+	469.07076	207.1
[M-H]-	445.07426	203.9
[M+NH4]+	464.11536	211.5
[M+K]+	485.04470	200.5
[M+H-H2O]+	429.07880	194.0
[M+HCOO]-	491.07974	208.1
[M+CH3COO]-	505.09539	207.7
[M+Na-2H]-	467.05621	198.2
[M]+	446.08099	204.2
[M]-	446.08209	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.08882

199.6

[M+Na]+

469.07076

207.1

[M-H]-

445.07426

203.9

[M+NH4]+

464.11536

211.5

[M+K]+

485.04470

200.5

[M+H-H2O]+

429.07880

194.0

[M+HCOO]-

491.07974

208.1

[M+CH3COO]-

505.09539

207.7

[M+Na-2H]-

467.05621

198.2

[M]+

446.08099

204.2

[M]-

446.08209

204.2

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

(s)-2-chloro-n-(1-(2-(2-hydroxyethylamino)-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6h-thieno[2,3-b]pyrrole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe