CID 6478076

Chembl2368806

Structural Information

Molecular Formula
C24H27BrN3O9P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)OC(=O)[C@@H]5CCCN5
InChI
InChI=1S/C24H27BrN3O9P/c1-14-4-2-5-16-12-33-38(32,37-21(14)16)34-13-19-18(36-23(30)17-6-3-9-26-17)10-20(35-19)28-11-15(7-8-25)22(29)27-24(28)31/h2,4-5,7-8,11,17-20,26H,3,6,9-10,12-13H2,1H3,(H,27,29,31)/b8-7+/t17-,18-,19+,20+,38?/m0/s1
InChIKey
FSSKSBYZVZNDSL-LFHPXALWSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

611.06683 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.07411 234.0
[M+Na]+ 634.05605 239.4
[M-H]- 610.05955 243.6
[M+NH4]+ 629.10065 236.8
[M+K]+ 650.02999 233.2
[M+H-H2O]+ 594.06409 229.9
[M+HCOO]- 656.06503 243.7
[M+CH3COO]- 670.08068 246.2
[M+Na-2H]- 632.04150 226.5
[M]+ 611.06628 252.3
[M]- 611.06738 252.3
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.