CID 3011153

Schembl9139891

Structural Information

Molecular Formula
C13H18N4O5
SMILES
CCCOC1=NC=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H18N4O5/c1-2-3-21-12-8-11(14-5-15-12)17(6-16-8)13-10(20)9(19)7(4-18)22-13/h5-7,9-10,13,18-20H,2-4H2,1H3/t7-,9-,10+,13-/m1/s1
InChIKey
NKNZGMDADQLWGW-SQFXPHBZSA-N
Compound name
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-propoxypurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

310.12772 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13500 168.9
[M+Na]+ 333.11694 178.4
[M-H]- 309.12044 169.5
[M+NH4]+ 328.16154 179.9
[M+K]+ 349.09088 175.7
[M+H-H2O]+ 293.12498 161.0
[M+HCOO]- 355.12592 183.6
[M+CH3COO]- 369.14157 197.9
[M+Na-2H]- 331.10239 169.5
[M]+ 310.12717 172.9
[M]- 310.12827 172.9
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