PubChemLite - N-(5,6-dimethoxy-pyrimidin-4-yl)-4-(2-oxo-1-piperazin-1-ylmethyl-1,2-dihydro-indol-3-ylideneamino)-benzenesulfonamide (C25H27N7O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=CC=CC=C4N(C3=O)CN5CCNCC5

InChI

InChI=1S/C25H27N7O5S/c1-36-22-23(27-15-28-24(22)37-2)30-38(34,35)18-9-7-17(8-10-18)29-21-19-5-3-4-6-20(19)32(25(21)33)16-31-13-11-26-12-14-31/h3-10,15,26H,11-14,16H2,1-2H3,(H,27,28,30)

InChIKey

FNMWGFATWGJOGS-UHFFFAOYSA-N

Compound name

N-(5,6-dimethoxypyrimidin-4-yl)-4-[[2-oxo-1-(piperazin-1-ylmethyl)indol-3-ylidene]amino]benzenesulfonamide

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]+	538.18672	224.1
[M+Na]+	560.16866	229.3
[M-H]-	536.17216	230.9
[M+NH4]+	555.21326	224.2
[M+K]+	576.14260	222.5
[M+H-H2O]+	520.17670	212.2
[M+HCOO]-	582.17764	232.5
[M+CH3COO]-	596.19329	228.8
[M+Na-2H]-	558.15411	225.6
[M]+	537.17889	224.8
[M]-	537.17999	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.18672

224.1

[M+Na]+

560.16866

229.3

[M-H]-

536.17216

230.9

[M+NH4]+

555.21326

224.2

[M+K]+

576.14260

222.5

[M+H-H2O]+

520.17670

212.2

[M+HCOO]-

582.17764

232.5

[M+CH3COO]-

596.19329

228.8

[M+Na-2H]-

558.15411

225.6

[M]+

537.17889

224.8

[M]-

537.17999

224.8

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

N-(5,6-dimethoxy-pyrimidin-4-yl)-4-(2-oxo-1-piperazin-1-ylmethyl-1,2-dihydro-indol-3-ylideneamino)-benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe