CID 16729226

7-(3-hydroxypropyl)-9-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purine-2,6,8-trione

Structural Information

Molecular Formula
C13H20N4O8
SMILES
C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O)CO
InChI
InChI=1S/C13H20N4O8/c18-3-1-2-16-8-10(14-12(24)15-11(8)23)17(13(16)25)4-6(20)9(22)7(21)5-19/h6-7,9,18-22H,1-5H2,(H2,14,15,23,24)/t6-,7+,9-/m0/s1
InChIKey
QLSFZWOOLALNNU-OOZYFLPDSA-N
Compound name
7-(3-hydroxypropyl)-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1281 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13538 177.4
[M+Na]+ 383.11732 184.7
[M-H]- 359.12082 169.3
[M+NH4]+ 378.16192 182.8
[M+K]+ 399.09126 180.5
[M+H-H2O]+ 343.12536 170.4
[M+HCOO]- 405.12630 185.7
[M+CH3COO]- 419.14195 201.5
[M+Na-2H]- 381.10277 175.6
[M]+ 360.12755 178.3
[M]- 360.12865 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.