CID 5494936

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

Structural Information

Molecular Formula
C20H22Cl2N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=C(C=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H22Cl2N3O8P/c1-11-9-25(20(28)23-18(11)26)17-7-5-14(32-17)10-31-34(29,24-12(2)19(27)30-3)33-16-8-13(21)4-6-15(16)22/h4-9,12,14,17H,10H2,1-3H3,(H,24,29)(H,23,26,28)/t12-,14-,17+,34?/m0/s1
InChIKey
DDOVXRKDWCKHPB-PSECCFLPSA-N
Compound name
methyl (2S)-2-[[(2,5-dichlorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

533.0522 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.05948 210.5
[M+Na]+ 556.04142 217.5
[M-H]- 532.04492 217.0
[M+NH4]+ 551.08602 214.7
[M+K]+ 572.01536 215.6
[M+H-H2O]+ 516.04946 200.1
[M+HCOO]- 578.05040 223.3
[M+CH3COO]- 592.06605 241.9
[M+Na-2H]- 554.02687 207.2
[M]+ 533.05165 220.6
[M]- 533.05275 220.6
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.