CID 452876

133488-23-0

Structural Information

Molecular Formula
C22H20IN3O9
SMILES
CC(=O)OC[C@H]([C@@H]1[C@@H](C[C@H](O1)N2C=C(C(=O)NC2=O)I)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C
InChI
InChI=1S/C22H20IN3O9/c1-10(27)33-9-16(34-11(2)28)18-15(26-20(30)12-5-3-4-6-13(12)21(26)31)7-17(35-18)25-8-14(23)19(29)24-22(25)32/h3-6,8,15-18H,7,9H2,1-2H3,(H,24,29,32)/t15-,16-,17+,18+/m1/s1
InChIKey
DAAREDCCMHTPDB-BDXSIMOUSA-N
Compound name
[(2R)-2-acetyloxy-2-[(2S,3R,5S)-3-(1,3-dioxoisoindol-2-yl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.0244 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.03168 209.7
[M+Na]+ 620.01362 209.7
[M-H]- 596.01712 210.0
[M+NH4]+ 615.05822 210.7
[M+K]+ 635.98756 214.1
[M+H-H2O]+ 580.02166 198.5
[M+HCOO]- 642.02260 217.8
[M+CH3COO]- 656.03825 242.0
[M+Na-2H]- 617.99907 192.9
[M]+ 597.02385 212.2
[M]- 597.02495 212.2
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.