CID 6478058

Chembl2368160

Structural Information

Molecular Formula
C21H22BrN2O9P
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
InChI
InChI=1S/C21H22BrN2O9P/c1-12-4-3-5-15-10-29-34(28,33-19(12)15)30-11-17-16(31-13(2)25)8-18(32-17)24-9-14(6-7-22)20(26)23-21(24)27/h3-7,9,16-18H,8,10-11H2,1-2H3,(H,23,26,27)/b7-6+/t16-,17+,18+,34?/m0/s1
InChIKey
ZBQDXRTYOUMUGQ-XTBCFOAPSA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

556.02466 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.03194 221.6
[M+Na]+ 579.01388 230.4
[M-H]- 555.01738 231.2
[M+NH4]+ 574.05848 227.5
[M+K]+ 594.98782 224.2
[M+H-H2O]+ 539.02192 216.9
[M+HCOO]- 601.02286 235.8
[M+CH3COO]- 615.03851 240.1
[M+Na-2H]- 576.99933 218.8
[M]+ 556.02411 245.0
[M]- 556.02521 245.0
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.