CID 472594

Chembl3350443

Structural Information

Molecular Formula
C11H14N3O6P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CP(=O)(O)O)C#N
InChI
InChI=1S/C11H14N3O6P/c1-6-4-14(11(16)13-10(6)15)9-2-7(3-12)8(20-9)5-21(17,18)19/h4,7-9H,2,5H2,1H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-/m1/s1
InChIKey
MIRKYLNDEGZDCZ-IWSPIJDZSA-N
Compound name
[(2S,3R,5R)-3-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.062 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06928 162.2
[M+Na]+ 338.05122 171.5
[M-H]- 314.05472 161.5
[M+NH4]+ 333.09582 171.5
[M+K]+ 354.02516 169.4
[M+H-H2O]+ 298.05926 146.6
[M+HCOO]- 360.06020 178.6
[M+CH3COO]- 374.07585 208.1
[M+Na-2H]- 336.03667 161.4
[M]+ 315.06145 157.2
[M]- 315.06255 157.2
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.