PubChemLite - Schembl6839739 (C27H29ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCCN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC=CC=N3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H29ClN4O3S/c1-3-12-32-16-22(26(35)30-14-18-7-9-19(28)10-8-18)25(34)21-13-20(36-27(21)32)15-31(2)17-24(33)23-6-4-5-11-29-23/h4-11,13,16,24,33H,3,12,14-15,17H2,1-2H3,(H,30,35)

InChIKey

RECNEQOWVGCCHH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-4-oxo-7-propylthieno[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]+	525.17218	224.5
[M+Na]+	547.15412	231.3
[M-H]-	523.15762	233.0
[M+NH4]+	542.19872	231.2
[M+K]+	563.12806	224.1
[M+H-H2O]+	507.16216	214.8
[M+HCOO]-	569.16310	235.5
[M+CH3COO]-	583.17875	248.1
[M+Na-2H]-	545.13957	222.6
[M]+	524.16435	233.8
[M]-	524.16545	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.17218

224.5

[M+Na]+

547.15412

231.3

[M-H]-

523.15762

233.0

[M+NH4]+

542.19872

231.2

[M+K]+

563.12806

224.1

[M+H-H2O]+

507.16216

214.8

[M+HCOO]-

569.16310

235.5

[M+CH3COO]-

583.17875

248.1

[M+Na-2H]-

545.13957

222.6

[M]+

524.16435

233.8

[M]-

524.16545

233.8

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

Schembl6839739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe