PubChemLite - Chembl395623 (C28H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC4=CC=CC=C4O3)O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H26ClN3O4S/c1-31(16-23(33)25-11-18-5-3-4-6-24(18)36-25)14-20-12-21-26(34)22(15-32(2)28(21)37-20)27(35)30-13-17-7-9-19(29)10-8-17/h3-12,15,23,33H,13-14,16H2,1-2H3,(H,30,35)

InChIKey

WQNORAHNWIBJOX-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)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]+	536.14052	229.7
[M+Na]+	558.12246	239.0
[M-H]-	534.12596	242.5
[M+NH4]+	553.16706	239.2
[M+K]+	574.09640	234.1
[M+H-H2O]+	518.13050	222.6
[M+HCOO]-	580.13144	243.0
[M+CH3COO]-	594.14709	238.6
[M+Na-2H]-	556.10791	227.9
[M]+	535.13269	242.7
[M]-	535.13379	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.14052

229.7

[M+Na]+

558.12246

239.0

[M-H]-

534.12596

242.5

[M+NH4]+

553.16706

239.2

[M+K]+

574.09640

234.1

[M+H-H2O]+

518.13050

222.6

[M+HCOO]-

580.13144

243.0

[M+CH3COO]-

594.14709

238.6

[M+Na-2H]-

556.10791

227.9

[M]+

535.13269

242.7

[M]-

535.13379

242.7

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

Chembl395623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe