CID 3070283

86257-20-7

Structural Information

Molecular Formula
C17H28N4O4
SMILES
CCCCN1C(=O)C2=C(N=CN2CCCCC(CO)O)N(C1=O)CC
InChI
InChI=1S/C17H28N4O4/c1-3-5-10-21-16(24)14-15(20(4-2)17(21)25)18-12-19(14)9-7-6-8-13(23)11-22/h12-13,22-23H,3-11H2,1-2H3
InChIKey
NPIPLDIXIYLRJD-UHFFFAOYSA-N
Compound name
1-butyl-7-(5,6-dihydroxyhexyl)-3-ethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.21106 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21834 185.6
[M+Na]+ 375.20028 195.1
[M-H]- 351.20378 182.9
[M+NH4]+ 370.24488 195.6
[M+K]+ 391.17422 189.8
[M+H-H2O]+ 335.20832 176.8
[M+HCOO]- 397.20926 201.1
[M+CH3COO]- 411.22491 212.1
[M+Na-2H]- 373.18573 185.3
[M]+ 352.21051 193.1
[M]- 352.21161 193.1
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.