PubChemLite - Schembl5816069 (C27H40N8O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCN(CC3)CCO)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H40N8O3S/c1-39-27-29-24(28-22-2-4-23(5-3-22)33-15-18-38-19-16-33)20-25(30-27)34-10-8-32(9-11-34)21-26(37)35-12-6-31(7-13-35)14-17-36/h2-5,20,36H,6-19,21H2,1H3,(H,28,29,30)

InChIKey

IETIEXDXZKGXFT-UHFFFAOYSA-N

Compound name

1-[4-(2-hydroxyethyl)piperazin-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]+	557.30171	231.2
[M+Na]+	579.28365	230.3
[M-H]-	555.28715	233.5
[M+NH4]+	574.32825	222.7
[M+K]+	595.25759	222.6
[M+H-H2O]+	539.29169	215.7
[M+HCOO]-	601.29263	226.9
[M+CH3COO]-	615.30828	230.8
[M+Na-2H]-	577.26910	226.0
[M]+	556.29388	222.6
[M]-	556.29498	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.30171

231.2

[M+Na]+

579.28365

230.3

[M-H]-

555.28715

233.5

[M+NH4]+

574.32825

222.7

[M+K]+

595.25759

222.6

[M+H-H2O]+

539.29169

215.7

[M+HCOO]-

601.29263

226.9

[M+CH3COO]-

615.30828

230.8

[M+Na-2H]-

577.26910

226.0

[M]+

556.29388

222.6

[M]-

556.29498

222.6

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

Schembl5816069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe