CID 129304424

Chembl4301262

Structural Information

Molecular Formula
C11H13FN5O4P
SMILES
C1[C@H](C=C([C@H]1OCP(=O)(O)O)F)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C11H13FN5O4P/c12-7-1-6(2-8(7)21-5-22(18,19)20)17-4-16-9-10(13)14-3-15-11(9)17/h1,3-4,6,8H,2,5H2,(H2,13,14,15)(H2,18,19,20)/t6-,8-/m0/s1
InChIKey
SUZMQKTYARQAKY-XPUUQOCRSA-N
Compound name
[(1S,4R)-4-(6-aminopurin-9-yl)-2-fluorocyclopent-2-en-1-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

329.0689 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07618 169.0
[M+Na]+ 352.05812 177.9
[M-H]- 328.06162 167.8
[M+NH4]+ 347.10272 180.6
[M+K]+ 368.03206 174.8
[M+H-H2O]+ 312.06616 157.8
[M+HCOO]- 374.06710 190.6
[M+CH3COO]- 388.08275 204.2
[M+Na-2H]- 350.04357 168.9
[M]+ 329.06835 169.4
[M]- 329.06945 169.4
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