PubChemLite - Schembl5823039 (C26H38N8O2S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)CN2CCN(CC2)C3=NC(=NC(=C3)NC4=CC=C(C=C4)N5CCOCC5)SC

InChI

InChI=1S/C26H38N8O2S/c1-30-7-11-34(12-8-30)25(35)20-31-9-13-33(14-10-31)24-19-23(28-26(29-24)37-2)27-21-3-5-22(6-4-21)32-15-17-36-18-16-32/h3-6,19H,7-18,20H2,1-2H3,(H,27,28,29)

InChIKey

VIVDFOHUOMTPOP-UHFFFAOYSA-N

Compound name

1-(4-methylpiperazin-1-yl)-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-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]+	527.29108	227.6
[M+Na]+	549.27302	228.1
[M-H]-	525.27652	231.3
[M+NH4]+	544.31762	221.2
[M+K]+	565.24696	220.3
[M+H-H2O]+	509.28106	211.9
[M+HCOO]-	571.28200	224.8
[M+CH3COO]-	585.29765	228.3
[M+Na-2H]-	547.25847	222.5
[M]+	526.28325	219.0
[M]-	526.28435	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.29108

227.6

[M+Na]+

549.27302

228.1

[M-H]-

525.27652

231.3

[M+NH4]+

544.31762

221.2

[M+K]+

565.24696

220.3

[M+H-H2O]+

509.28106

211.9

[M+HCOO]-

571.28200

224.8

[M+CH3COO]-

585.29765

228.3

[M+Na-2H]-

547.25847

222.5

[M]+

526.28325

219.0

[M]-

526.28435

219.0

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

Schembl5823039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe