PubChemLite - Schembl5820813 (C31H47N9O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCN(CC3)CCN4CCOCC4)NC5=CC=C(C=C5)N6CCOCC6

InChI

InChI=1S/C31H47N9O3S/c1-44-31-33-28(32-26-2-4-27(5-3-26)38-18-22-43-23-19-38)24-29(34-31)39-12-10-37(11-13-39)25-30(41)40-14-8-35(9-15-40)6-7-36-16-20-42-21-17-36/h2-5,24H,6-23,25H2,1H3,(H,32,33,34)

InChIKey

IWHKTENOLWERTM-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone

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]+	626.35951	245.0
[M+Na]+	648.34145	241.6
[M-H]-	624.34495	249.0
[M+NH4]+	643.38605	231.2
[M+K]+	664.31539	234.6
[M+H-H2O]+	608.34949	227.2
[M+HCOO]-	670.35043	236.1
[M+CH3COO]-	684.36608	242.2
[M+Na-2H]-	646.32690	237.4
[M]+	625.35168	233.5
[M]-	625.35278	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.35951

245.0

[M+Na]+

648.34145

241.6

[M-H]-

624.34495

249.0

[M+NH4]+

643.38605

231.2

[M+K]+

664.31539

234.6

[M+H-H2O]+

608.34949

227.2

[M+HCOO]-

670.35043

236.1

[M+CH3COO]-

684.36608

242.2

[M+Na-2H]-

646.32690

237.4

[M]+

625.35168

233.5

[M]-

625.35278

233.5

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

Schembl5820813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe