CID 4398498

7-decyl-3-methyl-8-((4-methylbenzyl)amino)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C24H35N5O2
SMILES
CCCCCCCCCCN1C2=C(N=C1NCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C24H35N5O2/c1-4-5-6-7-8-9-10-11-16-29-20-21(28(3)24(31)27-22(20)30)26-23(29)25-17-19-14-12-18(2)13-15-19/h12-15H,4-11,16-17H2,1-3H3,(H,25,26)(H,27,30,31)
InChIKey
GFRKQDVUQNRCHJ-UHFFFAOYSA-N
Compound name
7-decyl-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.27908 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.286356 209.7
[M+Na]+ 448.268298 218.3
[M-H]- 424.271804 211.1
[M+NH4]+ 443.312903 216.9
[M+K]+ 464.242238 209.7
[M+H-H2O]+ 408.276340 198.4
[M+HCOO]- 470.277281 227.2
[M+CH3COO]- 484.292931 232.1
[M+Na-2H]- 446.253746 209.3
[M]+ 425.27853142 216.2
[M]- 425.27962858 216.2
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.