PubChemLite - Schembl5822050 (C23H33N7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

AEHXWYHNMKFTDV-UHFFFAOYSA-N

Compound name

N,N-dimethyl-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	213.5
[M+Na]+	494.23086	215.2
[M-H]-	470.23436	219.3
[M+NH4]+	489.27546	212.8
[M+K]+	510.20480	210.1
[M+H-H2O]+	454.23890	199.6
[M+HCOO]-	516.23984	218.6
[M+CH3COO]-	530.25549	217.5
[M+Na-2H]-	492.21631	211.6
[M]+	471.24109	209.9
[M]-	471.24219	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.24892

213.5

[M+Na]+

494.23086

215.2

[M-H]-

470.23436

219.3

[M+NH4]+

489.27546

212.8

[M+K]+

510.20480

210.1

[M+H-H2O]+

454.23890

199.6

[M+HCOO]-

516.23984

218.6

[M+CH3COO]-

530.25549

217.5

[M+Na-2H]-

492.21631

211.6

[M]+

471.24109

209.9

[M]-

471.24219

209.9

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

Schembl5822050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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