PubChemLite - Schembl6363861 (C29H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCN1C=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/C29H28ClN3O4S/c1-3-33-16-23(28(36)31-14-18-8-10-20(30)11-9-18)27(35)22-13-21(38-29(22)33)15-32(2)17-24(34)26-12-19-6-4-5-7-25(19)37-26/h4-13,16,24,34H,3,14-15,17H2,1-2H3,(H,31,36)

InChIKey

ZGSIPXIYMMTUKM-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-ethyl-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]+	550.15618	234.0
[M+Na]+	572.13812	242.7
[M-H]-	548.14162	246.6
[M+NH4]+	567.18272	242.9
[M+K]+	588.11206	237.7
[M+H-H2O]+	532.14616	226.7
[M+HCOO]-	594.14710	246.9
[M+CH3COO]-	608.16275	242.4
[M+Na-2H]-	570.12357	231.7
[M]+	549.14835	247.2
[M]-	549.14945	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.15618

234.0

[M+Na]+

572.13812

242.7

[M-H]-

548.14162

246.6

[M+NH4]+

567.18272

242.9

[M+K]+

588.11206

237.7

[M+H-H2O]+

532.14616

226.7

[M+HCOO]-

594.14710

246.9

[M+CH3COO]-

608.16275

242.4

[M+Na-2H]-

570.12357

231.7

[M]+

549.14835

247.2

[M]-

549.14945

247.2

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

Schembl6363861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe