CID 135450943

Anhydrohexitol g

Structural Information

Molecular Formula
C11H15N5O4
SMILES
C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H15N5O4/c12-11-14-9-8(10(19)15-11)13-4-16(9)5-1-6(18)7(2-17)20-3-5/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7+/m0/s1
InChIKey
PMSZBALKYJWOAT-LYFYHCNISA-N
Compound name
2-amino-9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

281.1124 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 163.5
[M+Na]+ 304.10162 173.0
[M-H]- 280.10512 163.3
[M+NH4]+ 299.14622 173.2
[M+K]+ 320.07556 168.5
[M+H-H2O]+ 264.10966 154.8
[M+HCOO]- 326.11060 176.9
[M+CH3COO]- 340.12625 173.0
[M+Na-2H]- 302.08707 166.3
[M]+ 281.11185 160.9
[M]- 281.11295 160.9
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.