CID 135521339

Nsc639697

Structural Information

Molecular Formula
C15H21N5O4
SMILES
CC(C)(C)C(=O)OC[C@H]1CC[C@H](O1)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C15H21N5O4/c1-15(2,3)13(22)23-6-8-4-5-9(24-8)20-7-17-10-11(20)18-14(16)19-12(10)21/h7-9H,4-6H2,1-3H3,(H3,16,18,19,21)/t8-,9+/m1/s1
InChIKey
MGTHLBNNNHVXAL-BDAKNGLRSA-N
Compound name
[(2R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.15936 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16664 179.1
[M+Na]+ 358.14858 187.7
[M-H]- 334.15208 181.9
[M+NH4]+ 353.19318 189.8
[M+K]+ 374.12252 185.2
[M+H-H2O]+ 318.15662 171.1
[M+HCOO]- 380.15756 194.1
[M+CH3COO]- 394.17321 208.2
[M+Na-2H]- 356.13403 179.9
[M]+ 335.15881 181.2
[M]- 335.15991 181.2
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.