PubChemLite - Chembl1938659 (C24H31N5O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C2=CC3=C(S2)C(=CN=C3N)C(=O)NCCN4CCOCC4

InChI

InChI=1S/C24H31N5O4S2/c1-24(2,3)28-35(31,32)17-6-4-16(5-7-17)20-14-18-21(34-20)19(15-27-22(18)25)23(30)26-8-9-29-10-12-33-13-11-29/h4-7,14-15,28H,8-13H2,1-3H3,(H2,25,27)(H,26,30)

InChIKey

ILYLHLOBPWMKMH-UHFFFAOYSA-N

Compound name

4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-c]pyridine-7-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]+	518.18904	216.2
[M+Na]+	540.17098	224.0
[M+NH4]+	535.21558	220.4
[M+K]+	556.14492	218.5
[M-H]-	516.17448	221.1
[M+Na-2H]-	538.15643	221.2
[M]+	517.18121	219.3
[M]-	517.18231	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.18904

216.2

[M+Na]+

540.17098

224.0

[M+NH4]+

535.21558

220.4

[M+K]+

556.14492

218.5

[M-H]-

516.17448

221.1

[M+Na-2H]-

538.15643

221.2

[M]+

517.18121

219.3

[M]-

517.18231

219.3

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

Chembl1938659

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe