CID 1124814

1,3-dimethyl-7-(4-methylbenzyl)-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula

C₂₀H₂₆N₆O₂

SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C20H26N6O2/c1-14-5-7-15(8-6-14)13-26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25-11-9-22(2)10-12-25/h5-8H,9-13H2,1-4H3

InChIKey

GPRWVFCISPATTO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 382.21173 Da
Monoisotopic Mass: 1.8
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]+	383.219006	199.9
[M+Na]+	405.200948	211.8
[M-H]-	381.204454	203.9
[M+NH4]+	400.245553	206.7
[M+K]+	421.174888	203.7
[M+H-H2O]+	365.208990	187.5
[M+HCOO]-	427.209931	213.0
[M+CH3COO]-	441.225581	208.4
[M+Na-2H]-	403.186396	198.1
[M]+	382.21118142	202.3
[M]-	382.21227858	202.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.