CID 4140204

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

Structural Information

Molecular Formula
C22H23N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2NCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C22H23N5O2/c1-15-9-11-17(12-10-15)14-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)23-13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKey
KIJSNOUBJBEAQW-UHFFFAOYSA-N
Compound name
8-(benzylamino)-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

389.18518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 197.5
[M+Na]+ 412.17440 209.6
[M-H]- 388.17790 204.8
[M+NH4]+ 407.21900 206.5
[M+K]+ 428.14834 201.5
[M+H-H2O]+ 372.18244 185.6
[M+HCOO]- 434.18338 218.2
[M+CH3COO]- 448.19903 207.7
[M+Na-2H]- 410.15985 199.8
[M]+ 389.18463 202.9
[M]- 389.18573 202.9
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.