CID 978636

7-(4-chlorobenzyl)-1,3-dimethyl-8-((4-methylpiperazin-1-yl)methyl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula

C₂₀H₂₅ClN₆O₂

SMILES

CN1CCN(CC1)CC2=NC3=C(N2CC4=CC=C(C=C4)Cl)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H25ClN6O2/c1-23-8-10-26(11-9-23)13-16-22-18-17(19(28)25(3)20(29)24(18)2)27(16)12-14-4-6-15(21)7-5-14/h4-7H,8-13H2,1-3H3

InChIKey

OQCPDAXZHCQOTR-UHFFFAOYSA-N

Compound name

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 416.17276 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

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]+	417.180036	204.8
[M+Na]+	439.161978	217.0
[M-H]-	415.165484	208.2
[M+NH4]+	434.206583	211.0
[M+K]+	455.135918	208.1
[M+H-H2O]+	399.170020	191.9
[M+HCOO]-	461.170961	213.1
[M+CH3COO]-	475.186611	212.7
[M+Na-2H]-	437.147426	202.5
[M]+	416.17221142	208.9
[M]-	416.17330858	208.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.