CID 471614

Chembl1198708

Structural Information

Molecular Formula
C10H15FN3O11P3
SMILES
C1[C@@H](C=C[C@@H]1N2C=C(C(=NC2=O)N)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H15FN3O11P3/c11-8-4-14(10(15)13-9(8)12)7-2-1-6(3-7)5-23-27(19,20)25-28(21,22)24-26(16,17)18/h1-2,4,6-7H,3,5H2,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t6-,7+/m1/s1
InChIKey
OQHSPFOUGNOEPN-RQJHMYQMSA-N
Compound name
[[(1S,4R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.99036 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.99764 186.7
[M+Na]+ 487.97958 189.2
[M-H]- 463.98308 181.3
[M+NH4]+ 483.02418 180.6
[M+K]+ 503.95352 191.7
[M+H-H2O]+ 447.98762 172.1
[M+HCOO]- 509.98856 203.6
[M+CH3COO]- 524.00421 223.7
[M+Na-2H]- 485.96503 188.8
[M]+ 464.98981 187.7
[M]- 464.99091 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.