CID 396417

Nsc702384

Structural Information

Molecular Formula
C23H20IN3O6
SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)I)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20IN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30)
InChIKey
ZSIGQTYYHOELNE-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-iodooxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.0397 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.04698 216.9
[M+Na]+ 584.02892 215.1
[M-H]- 560.03242 219.6
[M+NH4]+ 579.07352 217.1
[M+K]+ 600.00286 218.2
[M+H-H2O]+ 544.03696 201.6
[M+HCOO]- 606.03790 229.3
[M+CH3COO]- 620.05355 237.1
[M+Na-2H]- 582.01437 203.1
[M]+ 561.03915 215.3
[M]- 561.04025 215.3
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.