CID 215492

Refchem:1076179

Structural Information

Molecular Formula
C12H16N6O5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCO)O)O)N
InChI
InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
InChIKey
YLPQAZPIFSHMAY-FLNNQWSLSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(2-hydroxyethyl)oxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

324.11823 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12551 170.0
[M+Na]+ 347.10745 178.0
[M-H]- 323.11095 170.9
[M+NH4]+ 342.15205 179.5
[M+K]+ 363.08139 175.4
[M+H-H2O]+ 307.11549 161.9
[M+HCOO]- 369.11643 185.8
[M+CH3COO]- 383.13208 205.3
[M+Na-2H]- 345.09290 171.0
[M]+ 324.11768 170.2
[M]- 324.11878 170.2
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