PubChemLite - Chembl239174 (C22H31ClN6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H31ClN6O2/c1-6-19-20(23)21(25-14-24-19)26-15(2)17-8-10-18(11-9-17)27-22(31)29(5)13-7-12-28(4)16(3)30/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,27,31)(H,24,25,26)

InChIKey

HKIKJXYNULKVNR-UHFFFAOYSA-N

Compound name

N-[3-[[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl]carbamoyl-methylamino]propyl]-N-methylacetamide

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]+	447.22698	211.6
[M+Na]+	469.20892	214.7
[M-H]-	445.21242	217.8
[M+NH4]+	464.25352	219.0
[M+K]+	485.18286	211.9
[M+H-H2O]+	429.21696	200.8
[M+HCOO]-	491.21790	229.2
[M+CH3COO]-	505.23355	248.0
[M+Na-2H]-	467.19437	210.4
[M]+	446.21915	217.2
[M]-	446.22025	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.22698

211.6

[M+Na]+

469.20892

214.7

[M-H]-

445.21242

217.8

[M+NH4]+

464.25352

219.0

[M+K]+

485.18286

211.9

[M+H-H2O]+

429.21696

200.8

[M+HCOO]-

491.21790

229.2

[M+CH3COO]-

505.23355

248.0

[M+Na-2H]-

467.19437

210.4

[M]+

446.21915

217.2

[M]-

446.22025

217.2

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

Chembl239174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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