CID 5494935

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

Structural Information

Molecular Formula
C20H22BrClN3O8P
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=C(C=C3)Br)Cl
InChI
InChI=1S/C20H22BrClN3O8P/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)33-16-6-4-13(21)8-15(16)22/h4-9,12,14,17H,10H2,1-3H3,(H,24,29)(H,23,26,28)/t12-,14-,17+,34?/m0/s1
InChIKey
NKPVCKCIIYJNCY-PSECCFLPSA-N
Compound name
methyl (2S)-2-[[(4-bromo-2-chlorophenoxy)-[[(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

577.00165 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.00893 219.6
[M+Na]+ 599.99087 228.3
[M-H]- 575.99437 228.3
[M+NH4]+ 595.03547 225.3
[M+K]+ 615.96481 219.0
[M+H-H2O]+ 559.99891 214.3
[M+HCOO]- 621.99985 234.5
[M+CH3COO]- 636.01550 244.2
[M+Na-2H]- 597.97632 217.2
[M]+ 577.00110 245.6
[M]- 577.00220 245.6
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.