CID 3011506

[(1r,2s)-2-[(6-aminopurin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate

Structural Information

Molecular Formula
C12H14FN5O2
SMILES
CC(=O)OC[C@H]1C[C@]1(CN2C=NC3=C(N=CN=C32)N)F
InChI
InChI=1S/C12H14FN5O2/c1-7(19)20-3-8-2-12(8,13)4-18-6-17-9-10(14)15-5-16-11(9)18/h5-6,8H,2-4H2,1H3,(H2,14,15,16)/t8-,12-/m1/s1
InChIKey
QWNIPXOXGBVIIO-PRHODGIISA-N
Compound name
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.11316 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12044 170.3
[M+Na]+ 302.10238 183.2
[M-H]- 278.10588 172.6
[M+NH4]+ 297.14698 180.8
[M+K]+ 318.07632 177.3
[M+H-H2O]+ 262.11042 161.2
[M+HCOO]- 324.11136 189.6
[M+CH3COO]- 338.12701 202.9
[M+Na-2H]- 300.08783 174.3
[M]+ 279.11261 175.3
[M]- 279.11371 175.3
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.