CID 396523

Nsc702926

Structural Information

Molecular Formula
C24H21IN2O7
SMILES
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)I
InChI
InChI=1S/C24H21IN2O7/c1-14-12-27(24(31)26-20(14)28)21-18(25)19(34-23(30)16-10-6-3-7-11-16)17(33-21)13-32-22(29)15-8-4-2-5-9-15/h2-12,17-19,21H,13H2,1H3,(H,26,28,31)
InChIKey
NPAJLZDRJFIIHM-UHFFFAOYSA-N
Compound name
[3-benzoyloxy-4-iodo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.03937 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.04665 216.5
[M+Na]+ 599.02859 215.6
[M-H]- 575.03209 218.7
[M+NH4]+ 594.07319 216.2
[M+K]+ 615.00253 218.4
[M+H-H2O]+ 559.03663 201.8
[M+HCOO]- 621.03757 227.2
[M+CH3COO]- 635.05322 236.2
[M+Na-2H]- 597.01404 202.0
[M]+ 576.03882 216.2
[M]- 576.03992 216.2
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.