CID 1124817

332904-82-2

Structural Information

Molecular Formula

C₂₃H₂₅N₅O₂

SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C23H25N5O2/c1-16-10-12-18(13-11-16)15-28-19-20(26(3)23(30)27(4)21(19)29)24-22(28)25(2)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3

InChIKey

YCTYAIHPZVTELQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 403.20084 Da
Monoisotopic Mass: 3.5
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]+	404.208116	201.4
[M+Na]+	426.190058	213.1
[M-H]-	402.193564	209.9
[M+NH4]+	421.234663	210.3
[M+K]+	442.163998	206.1
[M+H-H2O]+	386.198100	189.2
[M+HCOO]-	448.199041	222.2
[M+CH3COO]-	462.214691	211.6
[M+Na-2H]-	424.175506	202.5
[M]+	403.20029142	208.2
[M]-	403.20138858	208.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.