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 201.4
[M+Na]+ 426.19006 213.1
[M-H]- 402.19356 209.9
[M+NH4]+ 421.23466 210.3
[M+K]+ 442.16400 206.1
[M+H-H2O]+ 386.19810 189.2
[M+HCOO]- 448.19904 222.2
[M+CH3COO]- 462.21469 211.6
[M+Na-2H]- 424.17551 202.5
[M]+ 403.20029 208.2
[M]- 403.20139 208.2
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.