PubChemLite - Schembl6362298 (C28H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CNC4=CC=CC=C43)O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H27ClN4O3S/c1-32(16-25(34)22-13-30-24-6-4-3-5-20(22)24)14-19-11-21-26(35)23(15-33(2)28(21)37-19)27(36)31-12-17-7-9-18(29)10-8-17/h3-11,13,15,25,30,34H,12,14,16H2,1-2H3,(H,31,36)

InChIKey

QBRUKQDEOVMOGW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-indol-3-yl)ethyl]-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]+	535.15651	226.1
[M+Na]+	557.13845	234.8
[M-H]-	533.14195	235.7
[M+NH4]+	552.18305	235.0
[M+K]+	573.11239	227.5
[M+H-H2O]+	517.14649	218.5
[M+HCOO]-	579.14743	237.4
[M+CH3COO]-	593.16308	233.9
[M+Na-2H]-	555.12390	224.0
[M]+	534.14868	236.1
[M]-	534.14978	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.15651

226.1

[M+Na]+

557.13845

234.8

[M-H]-

533.14195

235.7

[M+NH4]+

552.18305

235.0

[M+K]+

573.11239

227.5

[M+H-H2O]+

517.14649

218.5

[M+HCOO]-

579.14743

237.4

[M+CH3COO]-

593.16308

233.9

[M+Na-2H]-

555.12390

224.0

[M]+

534.14868

236.1

[M]-

534.14978

236.1

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

Schembl6362298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe