PubChemLite - Chembl247556 (C27H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28ClN3O4S/c1-30(16-24(32)18-5-4-6-20(11-18)35-3)14-21-12-22-25(33)23(15-31(2)27(22)36-21)26(34)29-13-17-7-9-19(28)10-8-17/h4-12,15,24,32H,13-14,16H2,1-3H3,(H,29,34)

InChIKey

DGKPIAWUVWGZNL-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-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]+	526.15618	225.1
[M+Na]+	548.13812	232.3
[M-H]-	524.14162	235.2
[M+NH4]+	543.18272	233.2
[M+K]+	564.11206	226.3
[M+H-H2O]+	508.14616	216.2
[M+HCOO]-	570.14710	237.4
[M+CH3COO]-	584.16275	249.1
[M+Na-2H]-	546.12357	222.5
[M]+	525.14835	235.8
[M]-	525.14945	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.15618

225.1

[M+Na]+

548.13812

232.3

[M-H]-

524.14162

235.2

[M+NH4]+

543.18272

233.2

[M+K]+

564.11206

226.3

[M+H-H2O]+

508.14616

216.2

[M+HCOO]-

570.14710

237.4

[M+CH3COO]-

584.16275

249.1

[M+Na-2H]-

546.12357

222.5

[M]+

525.14835

235.8

[M]-

525.14945

235.8

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

Chembl247556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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