CID 3066708

111038-28-9

Structural Information

Molecular Formula
C14H23N5O4
SMILES
CCCCNC1=NC2=C(N1CC(CO)O)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C14H23N5O4/c1-4-5-6-15-13-16-11-10(19(13)7-9(21)8-20)12(22)18(3)14(23)17(11)2/h9,20-21H,4-8H2,1-3H3,(H,15,16)
InChIKey
ZENUOIDBLQHVII-UHFFFAOYSA-N
Compound name
8-(butylamino)-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.17502 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.18230 176.7
[M+Na]+ 348.16424 187.5
[M-H]- 324.16774 175.0
[M+NH4]+ 343.20884 187.7
[M+K]+ 364.13818 182.9
[M+H-H2O]+ 308.17228 168.5
[M+HCOO]- 370.17322 194.2
[M+CH3COO]- 384.18887 210.0
[M+Na-2H]- 346.14969 177.8
[M]+ 325.17447 182.9
[M]- 325.17557 182.9
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.