PubChemLite - Chembl241504 (C22H30ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30ClN5O3/c1-6-19-20(23)21(25-14-24-19)26-15(2)17-8-10-18(11-9-17)31-22(30)28(5)13-7-12-27(4)16(3)29/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,24,25,26)

InChIKey

BIJISXGAJSDIJO-UHFFFAOYSA-N

Compound name

[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl] N-[3-[acetyl(methyl)amino]propyl]-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]+	448.21098	209.4
[M+Na]+	470.19292	213.2
[M-H]-	446.19642	215.7
[M+NH4]+	465.23752	217.0
[M+K]+	486.16686	210.8
[M+H-H2O]+	430.20096	198.7
[M+HCOO]-	492.20190	226.2
[M+CH3COO]-	506.21755	244.9
[M+Na-2H]-	468.17837	207.9
[M]+	447.20315	217.1
[M]-	447.20425	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.21098

209.4

[M+Na]+

470.19292

213.2

[M-H]-

446.19642

215.7

[M+NH4]+

465.23752

217.0

[M+K]+

486.16686

210.8

[M+H-H2O]+

430.20096

198.7

[M+HCOO]-

492.20190

226.2

[M+CH3COO]-

506.21755

244.9

[M+Na-2H]-

468.17837

207.9

[M]+

447.20315

217.1

[M]-

447.20425

217.1

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

Chembl241504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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