PubChemLite - Schembl6363475 (C28H26ClN3O3S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CSC4=CC=CC=C43)O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H26ClN3O3S2/c1-31(15-24(33)23-16-36-25-6-4-3-5-20(23)25)13-19-11-21-26(34)22(14-32(2)28(21)37-19)27(35)30-12-17-7-9-18(29)10-8-17/h3-11,14,16,24,33H,12-13,15H2,1-2H3,(H,30,35)

InChIKey

VBRHEUBZZFCPEO-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzothiophen-3-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]+	552.11768	229.4
[M+Na]+	574.09962	238.9
[M-H]-	550.10312	240.9
[M+NH4]+	569.14422	240.1
[M+K]+	590.07356	231.7
[M+H-H2O]+	534.10766	223.6
[M+HCOO]-	596.10860	238.3
[M+CH3COO]-	610.12425	237.7
[M+Na-2H]-	572.08507	227.6
[M]+	551.10985	241.8
[M]-	551.11095	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.11768

229.4

[M+Na]+

574.09962

238.9

[M-H]-

550.10312

240.9

[M+NH4]+

569.14422

240.1

[M+K]+

590.07356

231.7

[M+H-H2O]+

534.10766

223.6

[M+HCOO]-

596.10860

238.3

[M+CH3COO]-

610.12425

237.7

[M+Na-2H]-

572.08507

227.6

[M]+

551.10985

241.8

[M]-

551.11095

241.8

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

Schembl6363475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe