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

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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 195.9
[M+Na]+ 412.17440 213.4
[M+NH4]+ 407.21900 201.8
[M+K]+ 428.14834 206.6
[M-H]- 388.17790 201.0
[M+Na-2H]- 410.15985 204.7
[M]+ 389.18463 199.9
[M]- 389.18573 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.