CID 511241

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 2-cyanoethyl 2,2,2-trifluoroethyl phosphate

Structural Information

Molecular Formula
C15H18F3N6O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCC#N)OCC(F)(F)F)N=[N+]=[N-]
InChI
InChI=1S/C15H18F3N6O7P/c1-9-6-24(14(26)21-13(9)25)12-5-10(22-23-20)11(31-12)7-29-32(27,28-4-2-3-19)30-8-15(16,17)18/h6,10-12H,2,4-5,7-8H2,1H3,(H,21,25,26)/t10-,11+,12+,32?/m0/s1
InChIKey
JPBARNOPGHIOHQ-LJXHMYFWSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl 2,2,2-trifluoroethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.09268 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.09996 191.8
[M+Na]+ 505.08190 197.2
[M-H]- 481.08540 191.4
[M+NH4]+ 500.12650 195.4
[M+K]+ 521.05584 192.7
[M+H-H2O]+ 465.08994 175.7
[M+HCOO]- 527.09088 211.1
[M+CH3COO]- 541.10653 239.7
[M+Na-2H]- 503.06735 197.2
[M]+ 482.09213 185.7
[M]- 482.09323 185.7
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.