PubChemLite - Schembl5824056 (C23H33N7O2S)

Structural Information

Molecular Formula

SMILES

CCNC(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC

InChI

InChI=1S/C23H33N7O2S/c1-3-24-22(31)17-28-8-10-30(11-9-28)21-16-20(26-23(27-21)33-2)25-18-4-6-19(7-5-18)29-12-14-32-15-13-29/h4-7,16H,3,8-15,17H2,1-2H3,(H,24,31)(H,25,26,27)

InChIKey

FBOWMOXRIGKUDG-UHFFFAOYSA-N

Compound name

N-ethyl-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide

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]+	472.24892	212.8
[M+Na]+	494.23086	214.4
[M-H]-	470.23436	217.2
[M+NH4]+	489.27546	211.5
[M+K]+	510.20480	208.0
[M+H-H2O]+	454.23890	199.1
[M+HCOO]-	516.23984	217.5
[M+CH3COO]-	530.25549	216.3
[M+Na-2H]-	492.21631	211.5
[M]+	471.24109	208.0
[M]-	471.24219	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.24892

212.8

[M+Na]+

494.23086

214.4

[M-H]-

470.23436

217.2

[M+NH4]+

489.27546

211.5

[M+K]+

510.20480

208.0

[M+H-H2O]+

454.23890

199.1

[M+HCOO]-

516.23984

217.5

[M+CH3COO]-

530.25549

216.3

[M+Na-2H]-

492.21631

211.5

[M]+

471.24109

208.0

[M]-

471.24219

208.0

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

Schembl5824056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe