CID 25200690

3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester

Structural Information

Molecular Formula
C16H21N5O6
SMILES
CC(C)(C)C(=O)C(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C16H21N5O6/c1-16(2,3)11(24)15(25)26-4-7-9(22)10(23)14(27-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-10,14,22-23H,4H2,1-3H3,(H2,17,18,19)
InChIKey
MMJBQQMRDOIWLO-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,3-dimethyl-2-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.14917 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15645 187.6
[M+Na]+ 402.13839 195.1
[M-H]- 378.14189 189.6
[M+NH4]+ 397.18299 195.7
[M+K]+ 418.11233 193.9
[M+H-H2O]+ 362.14643 180.3
[M+HCOO]- 424.14737 200.1
[M+CH3COO]- 438.16302 216.0
[M+Na-2H]- 400.12384 186.6
[M]+ 379.14862 190.9
[M]- 379.14972 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.