CID 207374

Brn 2956980

Structural Information

Molecular Formula
C19H14I4N2O6
SMILES
C1=CC=C(C=C1)CN(CC(=O)O)C(=O)C2=C(C(=C(C(=C2I)I)C(=O)NCC(=O)O)I)I
InChI
InChI=1S/C19H14I4N2O6/c20-14-12(18(30)24-6-10(26)27)15(21)17(23)13(16(14)22)19(31)25(8-11(28)29)7-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,24,30)(H,26,27)(H,28,29)
InChIKey
WXDVQIHUVTUFEC-UHFFFAOYSA-N
Compound name
2-[[4-[benzyl(carboxymethyl)carbamoyl]-2,3,5,6-tetraiodobenzoyl]amino]acetic 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 226.0
[M+Na]+ 896.69232 209.8
[M-H]- 872.69582 218.7
[M+NH4]+ 891.73692 220.6
[M+K]+ 912.66626 224.0
[M+H-H2O]+ 856.70036 213.1
[M+HCOO]- 918.70130 223.9
[M+CH3COO]- 932.71695 253.7
[M+Na-2H]- 894.67777 203.5
[M]+ 873.70255 219.7
[M]- 873.70365 219.7
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.