PubChemLite - Chembl395390 (C24H24ClN3O4S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=COC=C3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H24ClN3O4S/c1-27(13-21(29)16-7-8-32-14-16)11-18-9-19-22(30)20(12-28(2)24(19)33-18)23(31)26-10-15-3-5-17(25)6-4-15/h3-9,12,14,21,29H,10-11,13H2,1-2H3,(H,26,31)

InChIKey

WKTVTQHFAIYTTK-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-(furan-3-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-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]+	486.12488	217.3
[M+Na]+	508.10682	225.5
[M-H]-	484.11032	229.0
[M+NH4]+	503.15142	227.8
[M+K]+	524.08076	221.1
[M+H-H2O]+	468.11486	210.3
[M+HCOO]-	530.11580	230.9
[M+CH3COO]-	544.13145	239.3
[M+Na-2H]-	506.09227	214.2
[M]+	485.11705	228.2
[M]-	485.11815	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.12488

217.3

[M+Na]+

508.10682

225.5

[M-H]-

484.11032

229.0

[M+NH4]+

503.15142

227.8

[M+K]+

524.08076

221.1

[M+H-H2O]+

468.11486

210.3

[M+HCOO]-

530.11580

230.9

[M+CH3COO]-

544.13145

239.3

[M+Na-2H]-

506.09227

214.2

[M]+

485.11705

228.2

[M]-

485.11815

228.2

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

Chembl395390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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