CID 512286

2-fluoroneplanocin a

Structural Information

Molecular Formula
C11H12FN5O3
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=C(N=C32)F)N)O)O)CO
InChI
InChI=1S/C11H12FN5O3/c12-11-15-9(13)6-10(16-11)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,15,16)/t5-,7-,8+/m1/s1
InChIKey
OZEIJMLOVXLLOD-NJUXHZRNSA-N
Compound name
(1S,2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

281.0924 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09968 159.7
[M+Na]+ 304.08162 171.5
[M-H]- 280.08512 159.2
[M+NH4]+ 299.12622 173.2
[M+K]+ 320.05556 166.1
[M+H-H2O]+ 264.08966 151.4
[M+HCOO]- 326.09060 176.6
[M+CH3COO]- 340.10625 170.5
[M+Na-2H]- 302.06707 160.3
[M]+ 281.09185 159.0
[M]- 281.09295 159.0
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