PubChemLite - Chembl392304 (C25H36ClN5O6)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC=N1)NC(C)C2=CC=C(C=C2)OC(=O)NCCOCCOCCOCCNC(=O)C)Cl

InChI

InChI=1S/C25H36ClN5O6/c1-4-22-23(26)24(30-17-29-22)31-18(2)20-5-7-21(8-6-20)37-25(33)28-10-12-35-14-16-36-15-13-34-11-9-27-19(3)32/h5-8,17-18H,4,9-16H2,1-3H3,(H,27,32)(H,28,33)(H,29,30,31)

InChIKey

CNELRWITGVDCQG-UHFFFAOYSA-N

Compound name

[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl] N-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]carbamate

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]+	538.24268	226.1
[M+Na]+	560.22462	227.3
[M-H]-	536.22812	228.9
[M+NH4]+	555.26922	228.3
[M+K]+	576.19856	224.2
[M+H-H2O]+	520.23266	214.4
[M+HCOO]-	582.23360	241.4
[M+CH3COO]-	596.24925	253.7
[M+Na-2H]-	558.21007	225.4
[M]+	537.23485	236.2
[M]-	537.23595	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.24268

226.1

[M+Na]+

560.22462

227.3

[M-H]-

536.22812

228.9

[M+NH4]+

555.26922

228.3

[M+K]+

576.19856

224.2

[M+H-H2O]+

520.23266

214.4

[M+HCOO]-

582.23360

241.4

[M+CH3COO]-

596.24925

253.7

[M+Na-2H]-

558.21007

225.4

[M]+

537.23485

236.2

[M]-

537.23595

236.2

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

Chembl392304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe