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 202.7
[M+Na]+ 749.84292 188.3
[M-H]- 725.84642 193.8
[M+NH4]+ 744.88752 200.5
[M+K]+ 765.81686 202.9
[M+H-H2O]+ 709.85096 189.5
[M+HCOO]- 771.85190 206.4
[M+CH3COO]- 785.86755 250.9
[M+Na-2H]- 747.82837 181.7
[M]+ 726.85315 198.7
[M]- 726.85425 198.7
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.