CID 135459729

9-[2-[(1r,3r)-3-[(1s)-1-hydroxyethyl]-2,2-dimethyl-cyclobutyl]ethyl]-1h-purin-6-one

Structural Information

Molecular Formula
C15H22N4O2
SMILES
C[C@@H]([C@@H]1C[C@@H](C1(C)C)CCN2C=NC3=C2N=CNC3=O)O
InChI
InChI=1S/C15H22N4O2/c1-9(20)11-6-10(15(11,2)3)4-5-19-8-18-12-13(19)16-7-17-14(12)21/h7-11,20H,4-6H2,1-3H3,(H,16,17,21)/t9-,10-,11-/m0/s1
InChIKey
FBNAWXIKOVVGOQ-DCAQKATOSA-N
Compound name
9-[2-[(1R,3R)-3-[(1S)-1-hydroxyethyl]-2,2-dimethylcyclobutyl]ethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.1743 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.181576 172.5
[M+Na]+ 313.163518 181.1
[M-H]- 289.167024 173.0
[M+NH4]+ 308.208123 180.3
[M+K]+ 329.137458 178.9
[M+H-H2O]+ 273.171560 159.4
[M+HCOO]- 335.172501 186.4
[M+CH3COO]- 349.188151 202.0
[M+Na-2H]- 311.148966 173.9
[M]+ 290.17375142 182.8
[M]- 290.17484858 182.8
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.