CID 215220

Brn 2924307

Structural Information

Molecular Formula
C17H20I3N3O5
SMILES
CCC(=O)N(CC)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)NCC)I
InChI
InChI=1S/C17H20I3N3O5/c1-4-8(24)23(6-3)15-13(19)10(16(27)21-5-2)12(18)11(14(15)20)17(28)22-7-9(25)26/h4-7H2,1-3H3,(H,21,27)(H,22,28)(H,25,26)
InChIKey
JHOHACHTXHBHOE-UHFFFAOYSA-N
Compound name
2-[[3-(ethylcarbamoyl)-5-[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.8537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.86098 226.4
[M+Na]+ 749.84292 212.6
[M+NH4]+ 744.88752 218.3
[M+K]+ 765.81686 217.3
[M-H]- 725.84642 211.6
[M+Na-2H]- 747.82837 202.7
[M]+ 726.85315 217.6
[M]- 726.85425 217.6
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.