PubChemLite - Schembl5821744 (C32H44N8O2S)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(CC1=CC=CC=C1)C(=O)CN2CCN(CC2)C3=NC(=NC(=C3)NC4=CC=C(C=C4)N5CCOCC5)SC

InChI

InChI=1S/C32H44N8O2S/c1-36(2)13-16-40(24-26-7-5-4-6-8-26)31(41)25-37-14-17-39(18-15-37)30-23-29(34-32(35-30)43-3)33-27-9-11-28(12-10-27)38-19-21-42-22-20-38/h4-12,23H,13-22,24-25H2,1-3H3,(H,33,34,35)

InChIKey

CBRIXSORWHHSOR-UHFFFAOYSA-N

Compound name

N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]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]+	605.33808	240.7
[M+Na]+	627.32002	238.6
[M-H]-	603.32352	249.2
[M+NH4]+	622.36462	234.0
[M+K]+	643.29396	233.0
[M+H-H2O]+	587.32806	224.4
[M+HCOO]-	649.32900	245.5
[M+CH3COO]-	663.34465	241.8
[M+Na-2H]-	625.30547	238.6
[M]+	604.33025	237.7
[M]-	604.33135	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.33808

240.7

[M+Na]+

627.32002

238.6

[M-H]-

603.32352

249.2

[M+NH4]+

622.36462

234.0

[M+K]+

643.29396

233.0

[M+H-H2O]+

587.32806

224.4

[M+HCOO]-

649.32900

245.5

[M+CH3COO]-

663.34465

241.8

[M+Na-2H]-

625.30547

238.6

[M]+

604.33025

237.7

[M]-

604.33135

237.7

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

Schembl5821744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe