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]+ 410.255046 203.4
[M+Na]+ 432.236988 213.7
[M-H]- 408.240494 208.7
[M+NH4]+ 427.281593 213.1
[M+K]+ 448.210928 205.7
[M+H-H2O]+ 392.245030 192.3
[M+HCOO]- 454.245971 218.2
[M+CH3COO]- 468.261621 211.8
[M+Na-2H]- 430.222436 202.5
[M]+ 409.24722142 204.1
[M]- 409.24831858 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.