PubChemLite - Schembl5821823 (C28H42N8O3S)

Structural Information

Molecular Formula

SMILES

COCCN1CCN(CC1)C(=O)CN2CCN(CC2)C3=NC(=NC(=C3)NC4=CC=C(C=C4)N5CCOCC5)SC

InChI

InChI=1S/C28H42N8O3S/c1-38-18-15-32-7-13-36(14-8-32)27(37)22-33-9-11-35(12-10-33)26-21-25(30-28(31-26)40-2)29-23-3-5-24(6-4-23)34-16-19-39-20-17-34/h3-6,21H,7-20,22H2,1-2H3,(H,29,30,31)

InChIKey

LJODGOXLJYKWPM-UHFFFAOYSA-N

Compound name

1-[4-(2-methoxyethyl)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]+	571.31734	235.6
[M+Na]+	593.29928	234.7
[M-H]-	569.30278	238.9
[M+NH4]+	588.34388	227.2
[M+K]+	609.27322	227.5
[M+H-H2O]+	553.30732	219.5
[M+HCOO]-	615.30826	232.3
[M+CH3COO]-	629.32391	235.4
[M+Na-2H]-	591.28473	230.1
[M]+	570.30951	228.8
[M]-	570.31061	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.31734

235.6

[M+Na]+

593.29928

234.7

[M-H]-

569.30278

238.9

[M+NH4]+

588.34388

227.2

[M+K]+

609.27322

227.5

[M+H-H2O]+

553.30732

219.5

[M+HCOO]-

615.30826

232.3

[M+CH3COO]-

629.32391

235.4

[M+Na-2H]-

591.28473

230.1

[M]+

570.30951

228.8

[M]-

570.31061

228.8

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

Schembl5821823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe