PubChemLite - Chembl245293 (C27H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)C)CC(C4=CC=CC=C4)O

InChI

InChI=1S/C27H28ClN3O3S/c1-3-31(17-24(32)19-7-5-4-6-8-19)15-21-13-22-25(33)23(16-30(2)27(22)35-21)26(34)29-14-18-9-11-20(28)12-10-18/h4-13,16,24,32H,3,14-15,17H2,1-2H3,(H,29,34)

InChIKey

OQCZUSLRQQWAJG-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[ethyl-(2-hydroxy-2-phenylethyl)amino]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]+	510.16128	222.1
[M+Na]+	532.14322	229.0
[M-H]-	508.14672	231.8
[M+NH4]+	527.18782	230.8
[M+K]+	548.11716	222.0
[M+H-H2O]+	492.15126	213.2
[M+HCOO]-	554.15220	234.3
[M+CH3COO]-	568.16785	245.6
[M+Na-2H]-	530.12867	219.9
[M]+	509.15345	231.0
[M]-	509.15455	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.16128

222.1

[M+Na]+

532.14322

229.0

[M-H]-

508.14672

231.8

[M+NH4]+

527.18782

230.8

[M+K]+

548.11716

222.0

[M+H-H2O]+

492.15126

213.2

[M+HCOO]-

554.15220

234.3

[M+CH3COO]-

568.16785

245.6

[M+Na-2H]-

530.12867

219.9

[M]+

509.15345

231.0

[M]-

509.15455

231.0

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

Chembl245293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe