PubChemLite - Chembl392043 (C28H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(CC(C3=CC=CC=C3)O)C4CC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H28ClN3O3S/c1-31-16-24(27(35)30-14-18-7-9-20(29)10-8-18)26(34)23-13-22(36-28(23)31)15-32(21-11-12-21)17-25(33)19-5-3-2-4-6-19/h2-10,13,16,21,25,33H,11-12,14-15,17H2,1H3,(H,30,35)

InChIKey

JOXITBXJHYNRGO-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[cyclopropyl-(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]+	522.16128	210.3
[M+Na]+	544.14322	217.8
[M-H]-	520.14672	222.3
[M+NH4]+	539.18782	213.9
[M+K]+	560.11716	210.2
[M+H-H2O]+	504.15126	202.5
[M+HCOO]-	566.15220	223.3
[M+CH3COO]-	580.16785	218.1
[M+Na-2H]-	542.12867	209.0
[M]+	521.15345	220.3
[M]-	521.15455	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16128

210.3

[M+Na]+

544.14322

217.8

[M-H]-

520.14672

222.3

[M+NH4]+

539.18782

213.9

[M+K]+

560.11716

210.2

[M+H-H2O]+

504.15126

202.5

[M+HCOO]-

566.15220

223.3

[M+CH3COO]-

580.16785

218.1

[M+Na-2H]-

542.12867

209.0

[M]+

521.15345

220.3

[M]-

521.15455

220.3

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

Chembl392043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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