CID 511190

1-[(2r,5s)-5-[[butylamino(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H23F3N3O6P
SMILES
CCCCNP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OCC(F)(F)F
InChI
InChI=1S/C16H23F3N3O6P/c1-3-4-7-20-29(25,27-10-16(17,18)19)26-9-12-5-6-13(28-12)22-8-11(2)14(23)21-15(22)24/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,20,25)(H,21,23,24)/t12-,13+,29?/m0/s1
InChIKey
MUGOQNGDCWEIDO-XFENETIMSA-N
Compound name
1-[(2R,5S)-5-[[butylamino(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.12766 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13494 198.7
[M+Na]+ 464.11688 205.1
[M-H]- 440.12038 197.3
[M+NH4]+ 459.16148 205.2
[M+K]+ 480.09082 202.9
[M+H-H2O]+ 424.12492 185.6
[M+HCOO]- 486.12586 217.7
[M+CH3COO]- 500.14151 226.9
[M+Na-2H]- 462.10233 198.1
[M]+ 441.12711 200.8
[M]- 441.12821 200.8
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.