PubChemLite - Schembl6368018 (C25H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(O1)C(CN(C)CC2=CC3=C(S2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C)O

InChI

InChI=1S/C25H26ClN3O4S/c1-15-4-9-22(33-15)21(30)14-28(2)12-18-10-19-23(31)20(13-29(3)25(19)34-18)24(32)27-11-16-5-7-17(26)8-6-16/h4-10,13,21,30H,11-12,14H2,1-3H3,(H,27,32)

InChIKey

OUYYONNQQSKTJS-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(5-methylfuran-2-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]+	500.14055	222.3
[M+Na]+	522.12249	230.8
[M-H]-	498.12599	234.1
[M+NH4]+	517.16709	232.5
[M+K]+	538.09643	226.3
[M+H-H2O]+	482.13053	215.4
[M+HCOO]-	544.13147	235.5
[M+CH3COO]-	558.14712	243.5
[M+Na-2H]-	520.10794	218.0
[M]+	499.13272	233.9
[M]-	499.13382	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.14055

222.3

[M+Na]+

522.12249

230.8

[M-H]-

498.12599

234.1

[M+NH4]+

517.16709

232.5

[M+K]+

538.09643

226.3

[M+H-H2O]+

482.13053

215.4

[M+HCOO]-

544.13147

235.5

[M+CH3COO]-

558.14712

243.5

[M+Na-2H]-

520.10794

218.0

[M]+

499.13272

233.9

[M]-

499.13382

233.9

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

Schembl6368018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe