CID 138678516

(1s,2s,4r)-4-(6-amino-2-fluoro-purin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentanecarbonitrile

Structural Information

Molecular Formula
C12H13FN6O2
SMILES
C1[C@@H](C[C@@]([C@H]1O)(CO)C#N)N2C=NC3=C(N=C(N=C32)F)N
InChI
InChI=1S/C12H13FN6O2/c13-11-17-9(15)8-10(18-11)19(5-16-8)6-1-7(21)12(2-6,3-14)4-20/h5-7,20-21H,1-2,4H2,(H2,15,17,18)/t6-,7-,12-/m0/s1
InChIKey
WEWAVUNOECDVPG-WSFZALMZSA-N
Compound name
(1S,2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

292.1084 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11568 158.8
[M+Na]+ 315.09762 170.8
[M-H]- 291.10112 156.8
[M+NH4]+ 310.14222 171.8
[M+K]+ 331.07156 164.2
[M+H-H2O]+ 275.10566 142.9
[M+HCOO]- 337.10660 171.7
[M+CH3COO]- 351.12225 167.6
[M+Na-2H]- 313.08307 160.1
[M]+ 292.10785 151.7
[M]- 292.10895 151.7
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

patents stripe