CID 207371

Brn 2955938

Structural Information

Molecular Formula
C18H14I4N2O4
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)NCC(C2=CC=CC=C2)C(=O)O)I)I
InChI
InChI=1S/C18H14I4N2O4/c1-23-16(25)10-12(19)14(21)11(15(22)13(10)20)17(26)24-7-9(18(27)28)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKey
QMDJQKHMJNXUEJ-UHFFFAOYSA-N
Compound name
2-phenyl-3-[[2,3,5,6-tetraiodo-4-(methylcarbamoyl)benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.7132 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.72048 221.9
[M+Na]+ 852.70242 208.7
[M+NH4]+ 847.74702 214.6
[M+K]+ 868.67636 213.0
[M-H]- 828.70592 209.3
[M+Na-2H]- 850.68787 204.5
[M]+ 829.71265 214.3
[M]- 829.71375 214.3
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.