CID 3871266

861820-79-3

Structural Information

Molecular Formula
C23H31N5O2
SMILES
CC1CC(CC(C1)(C)C)NC2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C
InChI
InChI=1S/C23H31N5O2/c1-14-7-6-8-16(9-14)13-28-18-19(27(5)22(30)26-20(18)29)25-21(28)24-17-10-15(2)11-23(3,4)12-17/h6-9,15,17H,10-13H2,1-5H3,(H,24,25)(H,26,29,30)
InChIKey
FKIJXTVHRFQRTM-UHFFFAOYSA-N
Compound name
3-methyl-7-[(3-methylphenyl)methyl]-8-[(3,3,5-trimethylcyclohexyl)amino]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.24777 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.25505 203.4
[M+Na]+ 432.23699 213.7
[M-H]- 408.24049 208.7
[M+NH4]+ 427.28159 213.1
[M+K]+ 448.21093 205.7
[M+H-H2O]+ 392.24503 192.3
[M+HCOO]- 454.24597 218.2
[M+CH3COO]- 468.26162 211.8
[M+Na-2H]- 430.22244 202.5
[M]+ 409.24722 204.1
[M]- 409.24832 204.1
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.