CID 5482009

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

Structural Information

Molecular Formula
C20H25BrN3O8P
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)Br
InChI
InChI=1S/C20H25BrN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-7,10,13,16-17H,8-9,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,16-,17+,33?/m0/s1
InChIKey
MOIXSSSSODXAHM-MIOXLMGNSA-N
Compound name
methyl (2S)-2-[[(4-bromophenoxy)-[[(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

545.0563 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.06358 217.5
[M+Na]+ 568.04552 223.4
[M-H]- 544.04902 225.0
[M+NH4]+ 563.09012 222.9
[M+K]+ 584.01946 215.5
[M+H-H2O]+ 528.05356 211.4
[M+HCOO]- 590.05450 235.2
[M+CH3COO]- 604.07015 240.2
[M+Na-2H]- 566.03097 214.8
[M]+ 545.05575 239.6
[M]- 545.05685 239.6
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.