PubChemLite - Chembl4873535 (C23H27N7O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)C1=NC(=CC(=N1)NC2=CC=C(C=C2)N3CCOCC3)NCCNC(=O)C4=CN=CC=C4

InChI

InChI=1S/C23H27N7O3S/c1-34(32)23-28-20(25-9-10-26-22(31)17-3-2-8-24-16-17)15-21(29-23)27-18-4-6-19(7-5-18)30-11-13-33-14-12-30/h2-8,15-16H,9-14H2,1H3,(H,26,31)(H2,25,27,28,29)

InChIKey

AIECNMMKROONMN-UHFFFAOYSA-N

Compound name

N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide

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]+	482.19688	209.0
[M+Na]+	504.17882	211.4
[M-H]-	480.18232	215.8
[M+NH4]+	499.22342	208.1
[M+K]+	520.15276	205.5
[M+H-H2O]+	464.18686	195.8
[M+HCOO]-	526.18780	219.7
[M+CH3COO]-	540.20345	213.9
[M+Na-2H]-	502.16427	212.1
[M]+	481.18905	207.0
[M]-	481.19015	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.19688

209.0

[M+Na]+

504.17882

211.4

[M-H]-

480.18232

215.8

[M+NH4]+

499.22342

208.1

[M+K]+

520.15276

205.5

[M+H-H2O]+

464.18686

195.8

[M+HCOO]-

526.18780

219.7

[M+CH3COO]-

540.20345

213.9

[M+Na-2H]-

502.16427

212.1

[M]+

481.18905

207.0

[M]-

481.19015

207.0

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

Chembl4873535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe