Chembl4854771 (C26H31N7O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC=N1)C(=O)N2CCN(CC2)C3=NC(=NC(=C3)NC4=CC=C(C=C4)N5CCOCC5)S(=O)C

InChI

InChI=1S/C26H31N7O4S/c1-36-24-21(4-3-9-27-24)25(34)33-12-10-32(11-13-33)23-18-22(29-26(30-23)38(2)35)28-19-5-7-20(8-6-19)31-14-16-37-17-15-31/h3-9,18H,10-17H2,1-2H3,(H,28,29,30)

InChIKey

KUCSZCNUZZMBTQ-UHFFFAOYSA-N

Compound name

(2-methoxy-3-pyridinyl)-[4-[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

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]+	538.22308	224.8
[M+Na]+	560.20502	227.2
[M-H]-	536.20852	231.3
[M+NH4]+	555.24962	219.0
[M+K]+	576.17896	220.9
[M+H-H2O]+	520.21306	209.9
[M+HCOO]-	582.21400	226.8
[M+CH3COO]-	596.22965	227.4
[M+Na-2H]-	558.19047	222.6
[M]+	537.21525	221.1
[M]-	537.21635	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.22308

224.8

[M+Na]+

560.20502

227.2

[M-H]-

536.20852

231.3

[M+NH4]+

555.24962

219.0

[M+K]+

576.17896

220.9

[M+H-H2O]+

520.21306

209.9

[M+HCOO]-

582.21400

226.8

[M+CH3COO]-

596.22965

227.4

[M+Na-2H]-

558.19047

222.6

[M]+

537.21525

221.1

[M]-

537.21635

221.1

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

Chembl4854771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe