PubChemLite - Chembl509732 (C24H23ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=NC(=NC(=C2)CC3=CC=C(C=C3)Cl)N)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H23ClN4O3/c25-18-4-1-15(2-5-18)11-19-13-20(28-24(26)27-19)16-7-9-29(10-8-16)23(30)17-3-6-21-22(12-17)32-14-31-21/h1-6,12-13,16H,7-11,14H2,(H2,26,27,28)

InChIKey

SNUOEMCHUCDNGA-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-chlorophenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

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]+	451.15315	210.3
[M+Na]+	473.13509	216.5
[M-H]-	449.13859	219.9
[M+NH4]+	468.17969	214.4
[M+K]+	489.10903	211.2
[M+H-H2O]+	433.14313	197.9
[M+HCOO]-	495.14407	217.8
[M+CH3COO]-	509.15972	217.2
[M+Na-2H]-	471.12054	208.3
[M]+	450.14532	209.5
[M]-	450.14642	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.15315

210.3

[M+Na]+

473.13509

216.5

[M-H]-

449.13859

219.9

[M+NH4]+

468.17969

214.4

[M+K]+

489.10903

211.2

[M+H-H2O]+

433.14313

197.9

[M+HCOO]-

495.14407

217.8

[M+CH3COO]-

509.15972

217.2

[M+Na-2H]-

471.12054

208.3

[M]+

450.14532

209.5

[M]-

450.14642

209.5

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

Chembl509732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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