CID 5272114

115365-15-6

Structural Information

Molecular Formula
C13H18IN2O9P
SMILES
CCOC(=O)P(=O)(OC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
InChI
InChI=1S/C13H18IN2O9P/c1-3-23-13(20)26(21,22-2)24-6-9-8(17)4-10(25-9)16-5-7(14)11(18)15-12(16)19/h5,8-10,17H,3-4,6H2,1-2H3,(H,15,18,19)/t8-,9+,10+,26?/m0/s1
InChIKey
PRQBMVNSXHMPPW-RBNARBKTSA-N
Compound name
ethyl [[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.97946 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.98674 195.5
[M+Na]+ 526.96868 194.8
[M-H]- 502.97218 190.2
[M+NH4]+ 522.01328 198.8
[M+K]+ 542.94262 201.0
[M+H-H2O]+ 486.97672 182.2
[M+HCOO]- 548.97766 210.5
[M+CH3COO]- 562.99331 220.4
[M+Na-2H]- 524.95413 181.9
[M]+ 503.97891 198.4
[M]- 503.98001 198.4
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.