CID 5496085

Methyl (2s)-2-[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[3-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C21H24F3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=CC(=C3)C(F)(F)F)N=[N+]=[N-]
InChI
InChI=1S/C21H24F3N6O8P/c1-11-9-30(20(33)26-18(11)31)17-8-15(27-29-25)16(37-17)10-36-39(34,28-12(2)19(32)35-3)38-14-6-4-5-13(7-14)21(22,23)24/h4-7,9,12,15-17H,8,10H2,1-3H3,(H,28,34)(H,26,31,33)/t12-,15-,16+,17+,39?/m0/s1
InChIKey
VMDYFYZRMIJPER-ODFHYMOPSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[3-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.1345 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.14178 221.2
[M+Na]+ 599.12372 223.3
[M-H]- 575.12722 226.0
[M+NH4]+ 594.16832 221.2
[M+K]+ 615.09766 218.3
[M+H-H2O]+ 559.13176 210.4
[M+HCOO]- 621.13270 243.1
[M+CH3COO]- 635.14835 254.0
[M+Na-2H]- 597.10917 225.7
[M]+ 576.13395 219.3
[M]- 576.13505 219.3
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.