CID 24843782

2-((2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy)methyl)propionic acid sodium salt

Structural Information

Molecular Formula
C14H16I3NO5
SMILES
CC(COCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O
InChI
InChI=1S/C14H16I3NO5/c1-7(14(20)21)6-22-3-4-23-13-10(16)5-9(15)12(11(13)17)18-8(2)19/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
HFXNYAICIBJXJH-UHFFFAOYSA-N
Compound name
3-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

658.8163 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.82358 191.2
[M+Na]+ 681.80552 177.6
[M-H]- 657.80902 180.9
[M+NH4]+ 676.85012 190.4
[M+K]+ 697.77946 191.7
[M+H-H2O]+ 641.81356 178.2
[M+HCOO]- 703.81450 194.2
[M+CH3COO]- 717.83015 238.1
[M+Na-2H]- 679.79097 171.7
[M]+ 658.81575 187.6
[M]- 658.81685 187.6
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

patents stripe