CID 3008126

65174-99-4

Structural Information

Molecular Formula
C13H17N5O5
SMILES
CCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O
InChI
InChI=1S/C13H17N5O5/c1-2-7(20)23-10-9(21)6(3-19)22-13(10)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,19,21H,2-3H2,1H3,(H2,14,15,16)/t6-,9-,10+,13-/m1/s1
InChIKey
ZJGJHHKPRTUHSO-FAYBLGNRSA-N
Compound name
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

323.12296 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13024 171.8
[M+Na]+ 346.11218 180.8
[M-H]- 322.11568 173.6
[M+NH4]+ 341.15678 182.3
[M+K]+ 362.08612 178.6
[M+H-H2O]+ 306.12022 163.7
[M+HCOO]- 368.12116 187.7
[M+CH3COO]- 382.13681 204.7
[M+Na-2H]- 344.09763 171.7
[M]+ 323.12241 174.6
[M]- 323.12351 174.6
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