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 205.4
[M+Na]+ 442.18496 217.6
[M-H]- 418.18846 212.9
[M+NH4]+ 437.22956 213.3
[M+K]+ 458.15890 210.1
[M+H-H2O]+ 402.19300 193.4
[M+HCOO]- 464.19394 225.8
[M+CH3COO]- 478.20959 215.2
[M+Na-2H]- 440.17041 206.6
[M]+ 419.19519 212.8
[M]- 419.19629 212.8
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.