CID 6478066

Chembl2368811

Structural Information

Molecular Formula
C22H25BrN3O9P
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](C)N
InChI
InChI=1S/C22H25BrN3O9P/c1-12-4-3-5-15-10-31-36(30,35-19(12)15)32-11-17-16(34-21(28)13(2)24)8-18(33-17)26-9-14(6-7-23)20(27)25-22(26)29/h3-7,9,13,16-18H,8,10-11,24H2,1-2H3,(H,25,27,29)/b7-6+/t13-,16-,17+,18+,36?/m0/s1
InChIKey
DYWPWSYDOUGNBT-PYFASOJJSA-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)-2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

585.0512 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.05848 230.5
[M+Na]+ 608.04042 237.1
[M-H]- 584.04392 239.2
[M+NH4]+ 603.08502 234.3
[M+K]+ 624.01436 231.0
[M+H-H2O]+ 568.04846 225.0
[M+HCOO]- 630.04940 243.5
[M+CH3COO]- 644.06505 248.7
[M+Na-2H]- 606.02587 225.9
[M]+ 585.05065 251.9
[M]- 585.05175 251.9
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.