CID 3070281

3,7-dihydro-7-(5,6-dihydroxyhexyl)-3-methyl-1-(3-methylbutyl)-1h-purine-2,6-dione

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]+ 353.21834 185.4
[M+Na]+ 375.20028 194.7
[M-H]- 351.20378 182.9
[M+NH4]+ 370.24488 195.4
[M+K]+ 391.17422 190.0
[M+H-H2O]+ 335.20832 177.0
[M+HCOO]- 397.20926 200.0
[M+CH3COO]- 411.22491 213.1
[M+Na-2H]- 373.18573 184.1
[M]+ 352.21051 192.4
[M]- 352.21161 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.