CID 6478064

Chembl2368146

Structural Information

Molecular Formula
C24H26BrN2O10P
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)CCC(=O)C
InChI
InChI=1S/C24H26BrN2O10P/c1-14-4-3-5-17-12-33-38(32,37-22(14)17)34-13-19-18(36-21(29)7-6-15(2)28)10-20(35-19)27-11-16(8-9-25)23(30)26-24(27)31/h3-5,8-9,11,18-20H,6-7,10,12-13H2,1-2H3,(H,26,30,31)/b9-8+/t18-,19+,20+,38?/m0/s1
InChIKey
XTCGZEVTIXHGPN-KFFNVBEMSA-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] 4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

612.05084 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.05812 233.5
[M+Na]+ 635.04006 240.3
[M-H]- 611.04356 242.5
[M+NH4]+ 630.08466 236.8
[M+K]+ 651.01400 234.6
[M+H-H2O]+ 595.04810 228.5
[M+HCOO]- 657.04904 246.0
[M+CH3COO]- 671.06469 250.7
[M+Na-2H]- 633.02551 228.9
[M]+ 612.05029 257.7
[M]- 612.05139 257.7
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.