PubChemLite - Schembl5820606 (C31H46N8O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCC(CC3)N4CCCCC4)NC5=CC=C(C=C5)N6CCOCC6

InChI

InChI=1S/C31H46N8O2S/c1-42-31-33-28(32-25-5-7-26(8-6-25)37-19-21-41-22-20-37)23-29(34-31)38-17-15-35(16-18-38)24-30(40)39-13-9-27(10-14-39)36-11-3-2-4-12-36/h5-8,23,27H,2-4,9-22,24H2,1H3,(H,32,33,34)

InChIKey

PGPCUYOAFFUOPV-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-(4-piperidin-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]+	595.35372	239.3
[M+Na]+	617.33566	235.6
[M-H]-	593.33916	243.7
[M+NH4]+	612.38026	229.1
[M+K]+	633.30960	227.6
[M+H-H2O]+	577.34370	221.7
[M+HCOO]-	639.34464	232.0
[M+CH3COO]-	653.36029	237.2
[M+Na-2H]-	615.32111	231.7
[M]+	594.34589	225.6
[M]-	594.34699	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.35372

239.3

[M+Na]+

617.33566

235.6

[M-H]-

593.33916

243.7

[M+NH4]+

612.38026

229.1

[M+K]+

633.30960

227.6

[M+H-H2O]+

577.34370

221.7

[M+HCOO]-

639.34464

232.0

[M+CH3COO]-

653.36029

237.2

[M+Na-2H]-

615.32111

231.7

[M]+

594.34589

225.6

[M]-

594.34699

225.6

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

Schembl5820606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe