CID 211230

Brn 2796926

Structural Information

Molecular Formula
C22H23I3N2O5
SMILES
CCC(C(=O)O)OC1=CC=CC(=C1)N(C)C(=O)C2=C(C(=C(C=C2I)I)N(CC)C(=O)C)I
InChI
InChI=1S/C22H23I3N2O5/c1-5-17(22(30)31)32-14-9-7-8-13(10-14)26(4)21(29)18-15(23)11-16(24)20(19(18)25)27(6-2)12(3)28/h7-11,17H,5-6H2,1-4H3,(H,30,31)
InChIKey
YGNQNRNWCIJXMU-UHFFFAOYSA-N
Compound name
2-[3-[[3-[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]-methylamino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.8741 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.88138 235.3
[M+Na]+ 798.86332 222.8
[M+NH4]+ 793.90792 227.8
[M+K]+ 814.83726 226.8
[M-H]- 774.86682 222.1
[M+Na-2H]- 796.84877 213.3
[M]+ 775.87355 227.3
[M]- 775.87465 227.3
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.