PubChemLite - Schembl5823980 (C27H40N8O2S)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C(=O)CN2CCN(CC2)C3=NC(=NC(=C3)NC4=CC=C(C=C4)N5CCOCC5)SC

InChI

InChI=1S/C27H40N8O2S/c1-3-31-8-14-35(15-9-31)26(36)21-32-10-12-34(13-11-32)25-20-24(29-27(30-25)38-2)28-22-4-6-23(7-5-22)33-16-18-37-19-17-33/h4-7,20H,3,8-19,21H2,1-2H3,(H,28,29,30)

InChIKey

OOKRCLNTLPGNER-UHFFFAOYSA-N

Compound name

1-(4-ethylpiperazin-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]+	541.30678	231.0
[M+Na]+	563.28872	230.9
[M-H]-	539.29222	234.5
[M+NH4]+	558.33332	223.9
[M+K]+	579.26266	223.1
[M+H-H2O]+	523.29676	215.0
[M+HCOO]-	585.29770	227.8
[M+CH3COO]-	599.31335	231.3
[M+Na-2H]-	561.27417	225.4
[M]+	540.29895	222.6
[M]-	540.30005	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.30678

231.0

[M+Na]+

563.28872

230.9

[M-H]-

539.29222

234.5

[M+NH4]+

558.33332

223.9

[M+K]+

579.26266

223.1

[M+H-H2O]+

523.29676

215.0

[M+HCOO]-

585.29770

227.8

[M+CH3COO]-

599.31335

231.3

[M+Na-2H]-

561.27417

225.4

[M]+

540.29895

222.6

[M]-

540.30005

222.6

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

Schembl5823980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe