PubChemLite - 2-[[[2-(3-chlorophenyl)-2-hydroxy-ethyl]-methyl-amino]methyl]-n-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-thieno[2,3-b]pyridine-5-carboxamide (C26H25Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25Cl2N3O3S/c1-30(15-23(32)17-4-3-5-19(28)10-17)13-20-11-21-24(33)22(14-31(2)26(21)35-20)25(34)29-12-16-6-8-18(27)9-7-16/h3-11,14,23,32H,12-13,15H2,1-2H3,(H,29,34)

InChIKey

GUJMHWDLFICVDI-UHFFFAOYSA-N

Compound name

2-[[[2-(3-chlorophenyl)-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]+	530.10665	222.7
[M+Na]+	552.08859	231.1
[M-H]-	528.09209	232.4
[M+NH4]+	547.13319	231.6
[M+K]+	568.06253	223.9
[M+H-H2O]+	512.09663	215.0
[M+HCOO]-	574.09757	230.4
[M+CH3COO]-	588.11322	230.6
[M+Na-2H]-	550.07404	219.8
[M]+	529.09882	233.4
[M]-	529.09992	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.10665

222.7

[M+Na]+

552.08859

231.1

[M-H]-

528.09209

232.4

[M+NH4]+

547.13319

231.6

[M+K]+

568.06253

223.9

[M+H-H2O]+

512.09663

215.0

[M+HCOO]-

574.09757

230.4

[M+CH3COO]-

588.11322

230.6

[M+Na-2H]-

550.07404

219.8

[M]+

529.09882

233.4

[M]-

529.09992

233.4

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

2-[[[2-(3-chlorophenyl)-2-hydroxy-ethyl]-methyl-amino]methyl]-n-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-thieno[2,3-b]pyridine-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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