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 185.0
[M+Na]+ 402.13839 192.1
[M+NH4]+ 397.18299 186.6
[M+K]+ 418.11233 196.6
[M-H]- 378.14189 183.3
[M+Na-2H]- 400.12384 184.3
[M]+ 379.14862 184.8
[M]- 379.14972 184.8
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.