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]+ 420.203016 205.4
[M+Na]+ 442.184958 217.6
[M-H]- 418.188464 212.9
[M+NH4]+ 437.229563 213.3
[M+K]+ 458.158898 210.1
[M+H-H2O]+ 402.193000 193.4
[M+HCOO]- 464.193941 225.8
[M+CH3COO]- 478.209591 215.2
[M+Na-2H]- 440.170406 206.6
[M]+ 419.19519142 212.8
[M]- 419.19628858 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.