PubChemLite - Schembl5387423 (C23H32N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)N1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC

InChI

InChI=1S/C23H32N6O3S/c1-17(2)32-23(30)29-10-8-28(9-11-29)21-16-20(25-22(26-21)33-3)24-18-4-6-19(7-5-18)27-12-14-31-15-13-27/h4-7,16-17H,8-15H2,1-3H3,(H,24,25,26)

InChIKey

YLPLGGNPWPEHPJ-UHFFFAOYSA-N

Compound name

propan-2-yl 4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate

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]+	473.23293	213.3
[M+Na]+	495.21487	215.2
[M-H]-	471.21837	218.0
[M+NH4]+	490.25947	212.2
[M+K]+	511.18881	210.2
[M+H-H2O]+	455.22291	199.9
[M+HCOO]-	517.22385	216.2
[M+CH3COO]-	531.23950	217.1
[M+Na-2H]-	493.20032	210.2
[M]+	472.22510	209.9
[M]-	472.22620	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.23293

213.3

[M+Na]+

495.21487

215.2

[M-H]-

471.21837

218.0

[M+NH4]+

490.25947

212.2

[M+K]+

511.18881

210.2

[M+H-H2O]+

455.22291

199.9

[M+HCOO]-

517.22385

216.2

[M+CH3COO]-

531.23950

217.1

[M+Na-2H]-

493.20032

210.2

[M]+

472.22510

209.9

[M]-

472.22620

209.9

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

Schembl5387423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe