CID 5482011

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

Structural Information

Molecular Formula
C21H28N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)OC
InChI
InChI=1S/C21H28N3O9P/c1-13-11-24(21(27)22-19(13)25)18-10-9-17(32-18)12-31-34(28,23-14(2)20(26)30-4)33-16-7-5-15(29-3)6-8-16/h5-8,11,14,17-18H,9-10,12H2,1-4H3,(H,23,28)(H,22,25,27)/t14-,17-,18+,34?/m0/s1
InChIKey
QOOIIFMTERDXOF-JKNRZQSOSA-N
Compound name
methyl (2S)-2-[[(4-methoxyphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.1563 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.16358 209.0
[M+Na]+ 520.14552 212.0
[M-H]- 496.14902 214.5
[M+NH4]+ 515.19012 212.1
[M+K]+ 536.11946 213.1
[M+H-H2O]+ 480.15356 196.7
[M+HCOO]- 542.15450 229.4
[M+CH3COO]- 556.17015 239.4
[M+Na-2H]- 518.13097 205.9
[M]+ 497.15575 215.1
[M]- 497.15685 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.