CID 3334046

8-(hexylamino)-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C14H23N5O3
SMILES
CCCCCCNC1=NC2=C(N1CCO)C(=O)NC(=O)N2C
InChI
InChI=1S/C14H23N5O3/c1-3-4-5-6-7-15-13-16-11-10(19(13)8-9-20)12(21)17-14(22)18(11)2/h20H,3-9H2,1-2H3,(H,15,16)(H,17,21,22)
InChIKey
ZRBLVQXKDGBXAG-UHFFFAOYSA-N
Compound name
8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.18008 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18736 173.5
[M+Na]+ 332.16930 184.0
[M-H]- 308.17280 171.2
[M+NH4]+ 327.21390 185.1
[M+K]+ 348.14324 178.1
[M+H-H2O]+ 292.17734 164.9
[M+HCOO]- 354.17828 191.9
[M+CH3COO]- 368.19393 205.5
[M+Na-2H]- 330.15475 176.4
[M]+ 309.17953 178.5
[M]- 309.18063 178.5
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.