CID 3561241

332905-02-9

Structural Information

Molecular Formula
C22H23N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C
InChI
InChI=1S/C22H23N5O2/c1-15-9-11-17(12-10-15)14-27-18-19(26(3)22(29)24-20(18)28)23-21(27)25(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,28,29)
InChIKey
XKZTYNCQENNURG-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-3-methyl-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 196.1
[M+Na]+ 412.17440 207.0
[M-H]- 388.17790 203.1
[M+NH4]+ 407.21900 204.7
[M+K]+ 428.14834 199.4
[M+H-H2O]+ 372.18244 184.3
[M+HCOO]- 434.18338 215.9
[M+CH3COO]- 448.19903 205.9
[M+Na-2H]- 410.15985 198.3
[M]+ 389.18463 200.5
[M]- 389.18573 200.5
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.