CID 15954075

5-h-cyclosal-3'-o-l-alaninyll-bvdump

Structural Information

Molecular Formula
C21H23BrN3O9P
SMILES
C[C@@H](C(=O)O[C@H]1C[C@@H](O[C@@H]1COP2(=O)OCC3=CC=CC=C3O2)N4C=C(C(=O)NC4=O)/C=C/Br)N
InChI
InChI=1S/C21H23BrN3O9P/c1-12(23)20(27)33-16-8-18(25-9-13(6-7-22)19(26)24-21(25)28)32-17(16)11-31-35(29)30-10-14-4-2-3-5-15(14)34-35/h2-7,9,12,16-18H,8,10-11,23H2,1H3,(H,24,26,28)/b7-6+/t12-,16-,17+,18+,35?/m0/s1
InChIKey
WKDLSTXNWXEPRK-PDUKMRDKSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.0355 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.04278 225.6
[M+Na]+ 594.02472 232.0
[M-H]- 570.02822 234.2
[M+NH4]+ 589.06932 229.8
[M+K]+ 609.99866 225.9
[M+H-H2O]+ 554.03276 220.1
[M+HCOO]- 616.03370 239.0
[M+CH3COO]- 630.04935 244.6
[M+Na-2H]- 592.01017 222.1
[M]+ 571.03495 246.3
[M]- 571.03605 246.3
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.