CID 58640

Acetic acid, 2-(2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy)-2-phenyl-, sodium salt

Structural Information

Molecular Formula
C18H16I3NO5
SMILES
CC(=O)NC1=C(C(=C(C=C1I)I)OCCOC(C2=CC=CC=C2)C(=O)O)I
InChI
InChI=1S/C18H16I3NO5/c1-10(23)22-15-12(19)9-13(20)17(14(15)21)27-8-7-26-16(18(24)25)11-5-3-2-4-6-11/h2-6,9,16H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKey
NVRVDODOACAZOG-UHFFFAOYSA-N
Compound name
2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.8163 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.82358 215.5
[M+Na]+ 729.80552 201.1
[M-H]- 705.80902 206.0
[M+NH4]+ 724.85012 212.7
[M+K]+ 745.77946 214.2
[M+H-H2O]+ 689.81356 200.7
[M+HCOO]- 751.81450 217.7
[M+CH3COO]- 765.83015 242.5
[M+Na-2H]- 727.79097 195.0
[M]+ 706.81575 210.4
[M]- 706.81685 210.4
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.