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

3
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

literature stripe

Patent stripe

patents stripe