CID 504743

(2r,3r,4r,5r)-4-acetyloxy-2-(acetyloxymethyl)-5-(6-chloro-2-formylpurin-9-yl)oxolan-3-yl acetate

Structural Information

Molecular Formula
C17H17ClN4O8
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)C=O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C17H17ClN4O8/c1-7(24)27-5-10-13(28-8(2)25)14(29-9(3)26)17(30-10)22-6-19-12-15(18)20-11(4-23)21-16(12)22/h4,6,10,13-14,17H,5H2,1-3H3/t10-,13-,14-,17-/m1/s1
InChIKey
UBCRHODHXCMQLJ-IWCJZZDYSA-N
Compound name
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloro-2-formylpurin-9-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.0735 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08078 192.5
[M+Na]+ 463.06272 202.3
[M-H]- 439.06622 197.5
[M+NH4]+ 458.10732 200.7
[M+K]+ 479.03666 201.5
[M+H-H2O]+ 423.07076 184.9
[M+HCOO]- 485.07170 204.0
[M+CH3COO]- 499.08735 225.9
[M+Na-2H]- 461.04817 189.4
[M]+ 440.07295 204.9
[M]- 440.07405 204.9
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

No patent data available for this compound.