PubChemLite - 4-[(e)-[1-[[[4-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]amino]methyl]-2-oxo-indolin-3-ylidene]amino]-n-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (C33H30ClN9O5S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)NCN2C3=CC=CC=C3C(=NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NC=N5)OC)OC)C2=O)N)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H30ClN9O5S/c1-4-24-26(19-9-11-20(34)12-10-19)29(35)41-33(40-24)38-18-43-25-8-6-5-7-23(25)27(32(43)44)39-21-13-15-22(16-14-21)49(45,46)42-30-28(47-2)31(48-3)37-17-36-30/h5-17H,4,18H2,1-3H3,(H,36,37,42)(H3,35,38,40,41)

InChIKey

LIKQRLIPZOCDCZ-UHFFFAOYSA-N

Compound name

4-[[1-[[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]amino]methyl]-2-oxoindol-3-ylidene]amino]-N-(5,6-dimethoxypyrimidin-4-yl)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]+	700.18518	260.6
[M+Na]+	722.16712	267.6
[M-H]-	698.17062	272.5
[M+NH4]+	717.21172	255.4
[M+K]+	738.14106	260.0
[M+H-H2O]+	682.17516	247.1
[M+HCOO]-	744.17610	269.3
[M+CH3COO]-	758.19175	264.0
[M+Na-2H]-	720.15257	263.0
[M]+	699.17735	268.4
[M]-	699.17845	268.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.18518

260.6

[M+Na]+

722.16712

267.6

[M-H]-

698.17062

272.5

[M+NH4]+

717.21172

255.4

[M+K]+

738.14106

260.0

[M+H-H2O]+

682.17516

247.1

[M+HCOO]-

744.17610

269.3

[M+CH3COO]-

758.19175

264.0

[M+Na-2H]-

720.15257

263.0

[M]+

699.17735

268.4

[M]-

699.17845

268.4

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

4-[(e)-[1-[[[4-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]amino]methyl]-2-oxo-indolin-3-ylidene]amino]-n-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe