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]+ 830.720476 220.2
[M+Na]+ 852.702418 204.4
[M-H]- 828.705924 212.9
[M+NH4]+ 847.747023 215.7
[M+K]+ 868.676358 218.1
[M+H-H2O]+ 812.710460 207.5
[M+HCOO]- 874.711401 218.5
[M+CH3COO]- 888.727051 250.8
[M+Na-2H]- 850.687866 198.3
[M]+ 829.71265142 213.3
[M]- 829.71374858 213.3
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.