PubChemLite - Schembl5820442 (C30H44N8O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCC(CC3)N4CCOCC4)NC5=CC=C(C=C5)N6CCOCC6

InChI

InChI=1S/C30H44N8O3S/c1-42-30-32-27(31-24-2-4-25(5-3-24)35-14-18-40-19-15-35)22-28(33-30)37-12-10-34(11-13-37)23-29(39)38-8-6-26(7-9-38)36-16-20-41-21-17-36/h2-5,22,26H,6-21,23H2,1H3,(H,31,32,33)

InChIKey

FKBDSTRZCDPUEH-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-(4-morpholin-4-ylpiperidin-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]+	597.33298	239.5
[M+Na]+	619.31492	236.5
[M-H]-	595.31842	244.9
[M+NH4]+	614.35952	228.0
[M+K]+	635.28886	230.1
[M+H-H2O]+	579.32296	222.2
[M+HCOO]-	641.32390	232.0
[M+CH3COO]-	655.33955	237.8
[M+Na-2H]-	617.30037	232.2
[M]+	596.32515	227.3
[M]-	596.32625	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.33298

239.5

[M+Na]+

619.31492

236.5

[M-H]-

595.31842

244.9

[M+NH4]+

614.35952

228.0

[M+K]+

635.28886

230.1

[M+H-H2O]+

579.32296

222.2

[M+HCOO]-

641.32390

232.0

[M+CH3COO]-

655.33955

237.8

[M+Na-2H]-

617.30037

232.2

[M]+

596.32515

227.3

[M]-

596.32625

227.3

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

Schembl5820442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe