CID 6478068

Chembl2368813

Structural Information

Molecular Formula
C24H29BrN3O9P
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(C)C)N
InChI
InChI=1S/C24H29BrN3O9P/c1-13(2)20(26)23(30)36-17-9-19(28-10-15(7-8-25)22(29)27-24(28)31)35-18(17)12-34-38(32)33-11-16-6-4-5-14(3)21(16)37-38/h4-8,10,13,17-20H,9,11-12,26H2,1-3H3,(H,27,29,31)/b8-7+/t17-,18+,19+,20-,38?/m0/s1
InChIKey
NPYWCCNPPLUOGS-RSHLFZFXSA-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-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

613.08246 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.08974 238.9
[M+Na]+ 636.07168 244.4
[M-H]- 612.07518 247.4
[M+NH4]+ 631.11628 241.6
[M+K]+ 652.04562 238.6
[M+H-H2O]+ 596.07972 233.5
[M+HCOO]- 658.08066 250.4
[M+CH3COO]- 672.09631 254.9
[M+Na-2H]- 634.05713 232.6
[M]+ 613.08191 260.3
[M]- 613.08301 260.3
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.