CID 64843

Brn 2919599

Structural Information

Molecular Formula
C20H19I3N2O4
SMILES
CCN(C1=C(C=C(C(=C1I)C(=O)NC2=CC=C(C=C2)CCC(=O)O)I)I)C(=O)C
InChI
InChI=1S/C20H19I3N2O4/c1-3-25(11(2)26)19-15(22)10-14(21)17(18(19)23)20(29)24-13-7-4-12(5-8-13)6-9-16(27)28/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,24,29)(H,27,28)
InChIKey
XWTKEJJYSRRQPC-UHFFFAOYSA-N
Compound name
3-[4-[[3-[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.8479 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.85518 216.4
[M+Na]+ 754.83712 202.0
[M-H]- 730.84062 208.0
[M+NH4]+ 749.88172 213.5
[M+K]+ 770.81106 215.2
[M+H-H2O]+ 714.84516 201.7
[M+HCOO]- 776.84610 219.3
[M+CH3COO]- 790.86175 249.5
[M+Na-2H]- 752.82257 195.2
[M]+ 731.84735 211.2
[M]- 731.84845 211.2
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.