PubChemLite - Schembl6362253 (C24H26ClN5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1)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/C24H26ClN5O3S/c1-28(13-21(31)20-12-29(2)14-27-20)10-17-8-18-22(32)19(11-30(3)24(18)34-17)23(33)26-9-15-4-6-16(25)7-5-15/h4-8,11-12,14,21,31H,9-10,13H2,1-3H3,(H,26,33)

InChIKey

QGSWROZIUMHKJD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1-methylimidazol-4-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]+	500.15178	218.5
[M+Na]+	522.13372	227.3
[M-H]-	498.13722	227.4
[M+NH4]+	517.17832	227.3
[M+K]+	538.10766	221.2
[M+H-H2O]+	482.14176	210.1
[M+HCOO]-	544.14270	230.1
[M+CH3COO]-	558.15835	226.9
[M+Na-2H]-	520.11917	214.4
[M]+	499.14395	228.7
[M]-	499.14505	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15178

218.5

[M+Na]+

522.13372

227.3

[M-H]-

498.13722

227.4

[M+NH4]+

517.17832

227.3

[M+K]+

538.10766

221.2

[M+H-H2O]+

482.14176

210.1

[M+HCOO]-

544.14270

230.1

[M+CH3COO]-

558.15835

226.9

[M+Na-2H]-

520.11917

214.4

[M]+

499.14395

228.7

[M]-

499.14505

228.7

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

Schembl6362253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe