CID 5100507

8-[(4-methoxybenzyl)amino]-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C23H25N5O3
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2NCC4=CC=C(C=C4)OC)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C23H25N5O3/c1-15-6-5-7-17(12-15)14-28-19-20(26(2)23(30)27(3)21(19)29)25-22(28)24-13-16-8-10-18(31-4)11-9-16/h5-12H,13-14H2,1-4H3,(H,24,25)
InChIKey
TXTBXCMXOXXFTE-UHFFFAOYSA-N
Compound name
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.19574 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20302 204.3
[M+Na]+ 442.18496 221.4
[M+NH4]+ 437.22956 209.4
[M+K]+ 458.15890 215.2
[M-H]- 418.18846 209.0
[M+Na-2H]- 440.17041 212.1
[M]+ 419.19519 208.2
[M]- 419.19629 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.