CID 3070281

86257-17-2

Structural Information

Molecular Formula
C17H28N4O4
SMILES
CC(C)CCN1C(=O)C2=C(N=CN2CCCCC(CO)O)N(C1=O)C
InChI
InChI=1S/C17H28N4O4/c1-12(2)7-9-21-16(24)14-15(19(3)17(21)25)18-11-20(14)8-5-4-6-13(23)10-22/h11-13,22-23H,4-10H2,1-3H3
InChIKey
DPKGPVOXOAQRFC-UHFFFAOYSA-N
Compound name
7-(5,6-dihydroxyhexyl)-3-methyl-1-(3-methylbutyl)purine-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]+ 353.218336 185.4
[M+Na]+ 375.200278 194.7
[M-H]- 351.203784 182.9
[M+NH4]+ 370.244883 195.4
[M+K]+ 391.174218 190.0
[M+H-H2O]+ 335.208320 177.0
[M+HCOO]- 397.209261 200.0
[M+CH3COO]- 411.224911 213.1
[M+Na-2H]- 373.185726 184.1
[M]+ 352.21051142 192.4
[M]- 352.21160858 192.4
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.