CID 3070280

86257-16-1

Structural Information

Molecular Formula
C17H28N4O4
SMILES
CCCCCN1C(=O)C2=C(N=CN2CCCCC(CO)O)N(C1=O)C
InChI
InChI=1S/C17H28N4O4/c1-3-4-6-10-21-16(24)14-15(19(2)17(21)25)18-12-20(14)9-7-5-8-13(23)11-22/h12-13,22-23H,3-11H2,1-2H3
InChIKey
JZDKVCDIZQBCLA-UHFFFAOYSA-N
Compound name
7-(5,6-dihydroxyhexyl)-3-methyl-1-pentylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.21106 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.218336 185.6
[M+Na]+ 375.200278 195.1
[M-H]- 351.203784 182.9
[M+NH4]+ 370.244883 195.6
[M+K]+ 391.174218 189.8
[M+H-H2O]+ 335.208320 176.8
[M+HCOO]- 397.209261 201.1
[M+CH3COO]- 411.224911 212.1
[M+Na-2H]- 373.185726 185.3
[M]+ 352.21051142 193.1
[M]- 352.21160858 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.