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 220.2
[M+Na]+ 852.70242 204.4
[M-H]- 828.70592 212.9
[M+NH4]+ 847.74702 215.7
[M+K]+ 868.67636 218.1
[M+H-H2O]+ 812.71046 207.5
[M+HCOO]- 874.71140 218.5
[M+CH3COO]- 888.72705 250.8
[M+Na-2H]- 850.68787 198.3
[M]+ 829.71265 213.3
[M]- 829.71375 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.