PubChemLite - Chembl245698 (C28H30ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)N(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/C28H30ClN3O3S/c1-18(2)32(17-25(33)20-7-5-4-6-8-20)15-22-13-23-26(34)24(16-31(3)28(23)36-22)27(35)30-14-19-9-11-21(29)12-10-19/h4-13,16,18,25,33H,14-15,17H2,1-3H3,(H,30,35)

InChIKey

VZWZQSHHQNIRAG-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-phenylethyl)-propan-2-ylamino]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]+	524.17688	225.8
[M+Na]+	546.15882	231.7
[M-H]-	522.16232	235.3
[M+NH4]+	541.20342	233.7
[M+K]+	562.13276	225.3
[M+H-H2O]+	506.16686	216.9
[M+HCOO]-	568.16780	236.6
[M+CH3COO]-	582.18345	249.3
[M+Na-2H]-	544.14427	222.2
[M]+	523.16905	234.5
[M]-	523.17015	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.17688

225.8

[M+Na]+

546.15882

231.7

[M-H]-

522.16232

235.3

[M+NH4]+

541.20342

233.7

[M+K]+

562.13276

225.3

[M+H-H2O]+

506.16686

216.9

[M+HCOO]-

568.16780

236.6

[M+CH3COO]-

582.18345

249.3

[M+Na-2H]-

544.14427

222.2

[M]+

523.16905

234.5

[M]-

523.17015

234.5

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

Chembl245698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe