CID 5496078

Methyl (2s)-2-[[[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-[3-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C20H21F3N3O8P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=CC(=O)NC2=O)OC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H21F3N3O8P/c1-12(18(28)31-2)25-35(30,34-14-5-3-4-13(10-14)20(21,22)23)32-11-15-6-7-17(33-15)26-9-8-16(27)24-19(26)29/h3-10,12,15,17H,11H2,1-2H3,(H,25,30)(H,24,27,29)/t12-,15-,17+,35?/m0/s1
InChIKey
KTDDPGSPZYOUSS-LDGRUSSFSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-[3-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1018 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.10908 211.0
[M+Na]+ 542.09102 215.5
[M-H]- 518.09452 213.1
[M+NH4]+ 537.13562 213.2
[M+K]+ 558.06496 215.0
[M+H-H2O]+ 502.09906 196.7
[M+HCOO]- 564.10000 228.3
[M+CH3COO]- 578.11565 239.8
[M+Na-2H]- 540.07647 209.6
[M]+ 519.10125 212.5
[M]- 519.10235 212.5
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.