CID 469784

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

Structural Information

Molecular Formula
C21H27ClN3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(NCC(C)C(=O)OC)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H27ClN3O8P/c1-13(20(27)30-3)10-23-34(29,33-16-6-4-15(22)5-7-16)31-12-17-8-9-18(32-17)25-11-14(2)19(26)24-21(25)28/h4-7,11,13,17-18H,8-10,12H2,1-3H3,(H,23,29)(H,24,26,28)/t13?,17-,18+,34?/m0/s1
InChIKey
PJNVXRVOLFOLSR-OZVOPWHRSA-N
Compound name
methyl 3-[[(4-chlorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.12244 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.12972 212.2
[M+Na]+ 538.11166 216.6
[M-H]- 514.11516 218.0
[M+NH4]+ 533.15626 215.9
[M+K]+ 554.08560 215.3
[M+H-H2O]+ 498.11970 200.8
[M+HCOO]- 560.12064 228.2
[M+CH3COO]- 574.13629 240.3
[M+Na-2H]- 536.09711 208.6
[M]+ 515.12189 219.5
[M]- 515.12299 219.5
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.