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]+ 390.192456 196.1
[M+Na]+ 412.174398 207.0
[M-H]- 388.177904 203.1
[M+NH4]+ 407.219003 204.7
[M+K]+ 428.148338 199.4
[M+H-H2O]+ 372.182440 184.3
[M+HCOO]- 434.183381 215.9
[M+CH3COO]- 448.199031 205.9
[M+Na-2H]- 410.159846 198.3
[M]+ 389.18463142 200.5
[M]- 389.18572858 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.