PubChemLite - Schembl5823587 (C29H38N10O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCN(CC3)C4=NC=CN=C4)NC5=CC=C(C=C5)N6CCOCC6

InChI

InChI=1S/C29H38N10O2S/c1-42-29-33-25(32-23-2-4-24(5-3-23)36-16-18-41-19-17-36)20-26(34-29)37-10-8-35(9-11-37)22-28(40)39-14-12-38(13-15-39)27-21-30-6-7-31-27/h2-7,20-21H,8-19,22H2,1H3,(H,32,33,34)

InChIKey

OBZMJZHXQFFCQP-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-(4-pyrazin-2-ylpiperazin-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]+	591.29728	235.7
[M+Na]+	613.27922	236.1
[M-H]-	589.28272	239.5
[M+NH4]+	608.32382	223.6
[M+K]+	629.25316	226.3
[M+H-H2O]+	573.28726	218.3
[M+HCOO]-	635.28820	230.6
[M+CH3COO]-	649.30385	234.6
[M+Na-2H]-	611.26467	232.0
[M]+	590.28945	226.1
[M]-	590.29055	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.29728

235.7

[M+Na]+

613.27922

236.1

[M-H]-

589.28272

239.5

[M+NH4]+

608.32382

223.6

[M+K]+

629.25316

226.3

[M+H-H2O]+

573.28726

218.3

[M+HCOO]-

635.28820

230.6

[M+CH3COO]-

649.30385

234.6

[M+Na-2H]-

611.26467

232.0

[M]+

590.28945

226.1

[M]-

590.29055

226.1

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

Schembl5823587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe