PubChemLite - Chembl247355 (C29H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=NC4=CC=CC=C4C=C3)O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H27ClN4O3S/c1-33(17-26(35)25-12-9-19-5-3-4-6-24(19)32-25)15-21-13-22-27(36)23(16-34(2)29(22)38-21)28(37)31-14-18-7-10-20(30)11-8-18/h3-13,16,26,35H,14-15,17H2,1-2H3,(H,31,37)

InChIKey

SOBNSMKVKLKCQJ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]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]+	547.15651	228.3
[M+Na]+	569.13845	236.0
[M-H]-	545.14195	237.6
[M+NH4]+	564.18305	235.0
[M+K]+	585.11239	228.8
[M+H-H2O]+	529.14649	218.6
[M+HCOO]-	591.14743	238.1
[M+CH3COO]-	605.16308	235.3
[M+Na-2H]-	567.12390	228.1
[M]+	546.14868	237.5
[M]-	546.14978	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.15651

228.3

[M+Na]+

569.13845

236.0

[M-H]-

545.14195

237.6

[M+NH4]+

564.18305

235.0

[M+K]+

585.11239

228.8

[M+H-H2O]+

529.14649

218.6

[M+HCOO]-

591.14743

238.1

[M+CH3COO]-

605.16308

235.3

[M+Na-2H]-

567.12390

228.1

[M]+

546.14868

237.5

[M]-

546.14978

237.5

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

Chembl247355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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