CID 5496081

Benzyl (2s)-2-[[(2,4-dibromophenoxy)-[[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C25H24Br2N3O8P
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=CC(=O)NC3=O)OC4=C(C=C(C=C4)Br)Br
InChI
InChI=1S/C25H24Br2N3O8P/c1-16(24(32)35-14-17-5-3-2-4-6-17)29-39(34,38-21-9-7-18(26)13-20(21)27)36-15-19-8-10-23(37-19)30-12-11-22(31)28-25(30)33/h2-13,16,19,23H,14-15H2,1H3,(H,29,34)(H,28,31,33)/t16-,19-,23+,39?/m0/s1
InChIKey
YVNGXGKNSWKFAT-WIUBJYSSSA-N
Compound name
benzyl (2S)-2-[[(2,4-dibromophenoxy)-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.9668 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.97408 230.6
[M+Na]+ 705.95602 233.9
[M-H]- 681.95952 239.9
[M+NH4]+ 701.00062 233.0
[M+K]+ 721.92996 222.8
[M+H-H2O]+ 665.96406 232.3
[M+HCOO]- 727.96500 243.1
[M+CH3COO]- 741.98065 254.4
[M+Na-2H]- 703.94147 227.8
[M]+ 682.96625 266.2
[M]- 682.96735 266.2
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.