PubChemLite - Schembl5820626 (C28H42N8O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCCN3CCCCC3)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C28H42N8O2S/c1-39-28-31-25(30-23-5-7-24(8-6-23)35-17-19-38-20-18-35)21-26(32-28)36-15-13-34(14-16-36)22-27(37)29-9-12-33-10-3-2-4-11-33/h5-8,21H,2-4,9-20,22H2,1H3,(H,29,37)(H,30,31,32)

InChIKey

FVOKWWKAOYRLDA-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide

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]+	555.32238	228.5
[M+Na]+	577.30432	226.2
[M-H]-	553.30782	232.6
[M+NH4]+	572.34892	221.6
[M+K]+	593.27826	218.8
[M+H-H2O]+	537.31236	212.7
[M+HCOO]-	599.31330	227.5
[M+CH3COO]-	613.32895	228.6
[M+Na-2H]-	575.28977	225.1
[M]+	554.31455	219.2
[M]-	554.31565	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.32238

228.5

[M+Na]+

577.30432

226.2

[M-H]-

553.30782

232.6

[M+NH4]+

572.34892

221.6

[M+K]+

593.27826

218.8

[M+H-H2O]+

537.31236

212.7

[M+HCOO]-

599.31330

227.5

[M+CH3COO]-

613.32895

228.6

[M+Na-2H]-

575.28977

225.1

[M]+

554.31455

219.2

[M]-

554.31565

219.2

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

Schembl5820626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe