CID 496315

Nsc685577

Structural Information

Molecular Formula
C21H32FN2O12P
SMILES
CC(C)(C)C(=O)OCOP(=O)(OC[C@H]1[C@@H](C[C@H](O1)N2C=C(C(=O)NC2=O)F)O)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C21H32FN2O12P/c1-20(2,3)17(27)31-10-34-37(30,35-11-32-18(28)21(4,5)6)33-9-14-13(25)7-15(36-14)24-8-12(22)16(26)23-19(24)29/h8,13-15,25H,7,9-11H2,1-6H3,(H,23,26,29)/t13-,14+,15+/m1/s1
InChIKey
JTGHPHRGVNQTOD-ILXRZTDVSA-N
Compound name
[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.16766 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.17494 215.7
[M+Na]+ 577.15688 218.4
[M-H]- 553.16038 211.9
[M+NH4]+ 572.20148 216.0
[M+K]+ 593.13082 221.9
[M+H-H2O]+ 537.16492 206.0
[M+HCOO]- 599.16586 230.5
[M+CH3COO]- 613.18151 243.2
[M+Na-2H]- 575.14233 215.6
[M]+ 554.16711 206.8
[M]- 554.16821 206.8
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.