CID 1124817

332904-82-2

Structural Information

Molecular Formula
C23H25N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C23H25N5O2/c1-16-10-12-18(13-11-16)15-28-19-20(26(3)23(30)27(4)21(19)29)24-22(28)25(2)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKey
YCTYAIHPZVTELQ-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-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

403.20084 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20812 198.9
[M+Na]+ 426.19006 216.4
[M+NH4]+ 421.23466 204.8
[M+K]+ 442.16400 209.9
[M-H]- 402.19356 204.3
[M+Na-2H]- 424.17551 207.8
[M]+ 403.20029 203.1
[M]- 403.20139 203.1
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.