CID 11398486

25137-84-2

Structural Information

Molecular Formula
C25H22Cl2N2O7
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22Cl2N2O7/c1-2-14-12-29(25(33)28-22(14)30)21-11-19(36-24(32)16-5-9-18(27)10-6-16)20(35-21)13-34-23(31)15-3-7-17(26)8-4-15/h3-10,12,19-21H,2,11,13H2,1H3,(H,28,30,33)/t19-,20+,21+/m0/s1
InChIKey
NPKMNEQELHMKIT-PWRODBHTSA-N
Compound name
[(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

532.0804 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.08768 218.5
[M+Na]+ 555.06962 233.3
[M+NH4]+ 550.11422 222.1
[M+K]+ 571.04356 228.9
[M-H]- 531.07312 223.4
[M+Na-2H]- 553.05507 224.0
[M]+ 532.07985 222.3
[M]- 532.08095 222.3
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

patents stripe