CID 135435044

104548-79-0

Structural Information

Molecular Formula
C10H13N5O4
SMILES
C1[C@H](O[C@H](CO1)N2C=NC3=C2N=C(NC3=O)N)CO
InChI
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-3-18-2-5(1-16)19-6/h4-6,16H,1-3H2,(H3,11,13,14,17)/t5-,6-/m1/s1
InChIKey
QISYBHKFILRQPT-PHDIDXHHSA-N
Compound name
2-amino-9-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.09674 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.104016 159.2
[M+Na]+ 290.085958 168.9
[M-H]- 266.089464 160.7
[M+NH4]+ 285.130563 168.6
[M+K]+ 306.059898 166.2
[M+H-H2O]+ 250.094000 150.2
[M+HCOO]- 312.094941 173.6
[M+CH3COO]- 326.110591 169.6
[M+Na-2H]- 288.071406 163.9
[M]+ 267.09619142 158.3
[M]- 267.09728858 158.3
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.