PubChemLite - Schembl5820856 (C27H39N7O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCC(CC3)CO)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H39N7O3S/c1-38-27-29-24(28-22-2-4-23(5-3-22)32-14-16-37-17-15-32)18-25(30-27)33-12-10-31(11-13-33)19-26(36)34-8-6-21(20-35)7-9-34/h2-5,18,21,35H,6-17,19-20H2,1H3,(H,28,29,30)

InChIKey

MPZXHCBSJACMEM-UHFFFAOYSA-N

Compound name

1-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]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]+	542.29078	228.2
[M+Na]+	564.27272	227.3
[M-H]-	540.27622	231.8
[M+NH4]+	559.31732	221.6
[M+K]+	580.24666	220.1
[M+H-H2O]+	524.28076	213.2
[M+HCOO]-	586.28170	225.2
[M+CH3COO]-	600.29735	228.6
[M+Na-2H]-	562.25817	223.0
[M]+	541.28295	219.2
[M]-	541.28405	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.29078

228.2

[M+Na]+

564.27272

227.3

[M-H]-

540.27622

231.8

[M+NH4]+

559.31732

221.6

[M+K]+

580.24666

220.1

[M+H-H2O]+

524.28076

213.2

[M+HCOO]-

586.28170

225.2

[M+CH3COO]-

600.29735

228.6

[M+Na-2H]-

562.25817

223.0

[M]+

541.28295

219.2

[M]-

541.28405

219.2

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

Schembl5820856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe