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]+ 426.28636 209.7
[M+Na]+ 448.26830 218.3
[M-H]- 424.27180 211.1
[M+NH4]+ 443.31290 216.9
[M+K]+ 464.24224 209.7
[M+H-H2O]+ 408.27634 198.4
[M+HCOO]- 470.27728 227.2
[M+CH3COO]- 484.29293 232.1
[M+Na-2H]- 446.25375 209.3
[M]+ 425.27853 216.2
[M]- 425.27963 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.