PubChemLite - Schembl5820310 (C30H44N8O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCC(CC3)N4CCCC4)NC5=CC=C(C=C5)N6CCOCC6

InChI

InChI=1S/C30H44N8O2S/c1-41-30-32-27(31-24-4-6-25(7-5-24)36-18-20-40-21-19-36)22-28(33-30)37-16-14-34(15-17-37)23-29(39)38-12-8-26(9-13-38)35-10-2-3-11-35/h4-7,22,26H,2-3,8-21,23H2,1H3,(H,31,32,33)

InChIKey

ZXUKUULHAFDQSK-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-(4-pyrrolidin-1-ylpiperidin-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]+	581.33808	234.2
[M+Na]+	603.32002	232.1
[M-H]-	579.32352	240.4
[M+NH4]+	598.36462	226.9
[M+K]+	619.29396	224.8
[M+H-H2O]+	563.32806	218.5
[M+HCOO]-	625.32900	229.8
[M+CH3COO]-	639.34465	233.8
[M+Na-2H]-	601.30547	224.5
[M]+	580.33025	222.9
[M]-	580.33135	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.33808

234.2

[M+Na]+

603.32002

232.1

[M-H]-

579.32352

240.4

[M+NH4]+

598.36462

226.9

[M+K]+

619.29396

224.8

[M+H-H2O]+

563.32806

218.5

[M+HCOO]-

625.32900

229.8

[M+CH3COO]-

639.34465

233.8

[M+Na-2H]-

601.30547

224.5

[M]+

580.33025

222.9

[M]-

580.33135

222.9

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

Schembl5820310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe