PubChemLite - Chembl241506 (C24H34ClN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34ClN5O4/c1-7-21-22(25)23(27-16-26-21)30(6)17(2)19-8-10-20(11-9-19)34-24(32)29(5)13-15-33-14-12-28(4)18(3)31/h8-11,16-17H,7,12-15H2,1-6H3

InChIKey

ONKZRJUMHAFCJC-UHFFFAOYSA-N

Compound name

[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)-methylamino]ethyl]phenyl] N-[2-[2-[acetyl(methyl)amino]ethoxy]ethyl]-N-methylcarbamate

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]+	492.23720	219.7
[M+Na]+	514.21914	222.5
[M-H]-	490.22264	227.0
[M+NH4]+	509.26374	225.9
[M+K]+	530.19308	221.9
[M+H-H2O]+	474.22718	208.4
[M+HCOO]-	536.22812	236.5
[M+CH3COO]-	550.24377	255.8
[M+Na-2H]-	512.20459	216.8
[M]+	491.22937	230.8
[M]-	491.23047	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.23720

219.7

[M+Na]+

514.21914

222.5

[M-H]-

490.22264

227.0

[M+NH4]+

509.26374

225.9

[M+K]+

530.19308

221.9

[M+H-H2O]+

474.22718

208.4

[M+HCOO]-

536.22812

236.5

[M+CH3COO]-

550.24377

255.8

[M+Na-2H]-

512.20459

216.8

[M]+

491.22937

230.8

[M]-

491.23047

230.8

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

Chembl241506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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