CID 207412

Brn 2957277

Structural Information

Molecular Formula
C19H14I4N2O6
SMILES
C1=CC=C(C=C1)C(CNC(=O)C2=C(C(=C(C(=C2I)I)C(=O)NCC(=O)O)I)I)C(=O)O
InChI
InChI=1S/C19H14I4N2O6/c20-13-11(14(21)16(23)12(15(13)22)18(29)25-7-10(26)27)17(28)24-6-9(19(30)31)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)
InChIKey
LGBZHNFDGMYUAC-UHFFFAOYSA-N
Compound name
3-[[4-(carboxymethylcarbamoyl)-2,3,5,6-tetraiodobenzoyl]amino]-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

873.7031 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.71038 227.7
[M+Na]+ 896.69232 211.3
[M-H]- 872.69582 220.0
[M+NH4]+ 891.73692 222.1
[M+K]+ 912.66626 225.3
[M+H-H2O]+ 856.70036 214.9
[M+HCOO]- 918.70130 225.0
[M+CH3COO]- 932.71695 252.9
[M+Na-2H]- 894.67777 205.0
[M]+ 873.70255 220.7
[M]- 873.70365 220.7
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.