CID 501526

Schembl6717779

Structural Information

Molecular Formula
C9H14FN2O14P3
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C9H14FN2O14P3/c10-5-2-12(9(15)11-7(5)14)8-6(13)1-4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6,8,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t4-,6+,8+/m0/s1
InChIKey
QMKFPBSXXIHGKY-CVTKMRTPSA-N
Compound name
[[(2S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

485.9642 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.97148 187.9
[M+Na]+ 508.95342 192.4
[M-H]- 484.95692 185.3
[M+NH4]+ 503.99802 189.4
[M+K]+ 524.92736 186.0
[M+H-H2O]+ 468.96146 174.7
[M+HCOO]- 530.96240 215.2
[M+CH3COO]- 544.97805 221.5
[M+Na-2H]- 506.93887 189.5
[M]+ 485.96365 175.5
[M]- 485.96475 175.5
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.