CID 59607

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

Structural Information

Molecular Formula
C20H20I3NO5
SMILES
CCN(C1=C(C(=C(C=C1I)I)OCCOC(C2=CC=CC=C2)C(=O)O)I)C(=O)C
InChI
InChI=1S/C20H20I3NO5/c1-3-24(12(2)25)17-14(21)11-15(22)19(16(17)23)29-10-9-28-18(20(26)27)13-7-5-4-6-8-13/h4-8,11,18H,3,9-10H2,1-2H3,(H,26,27)
InChIKey
NXPMMBPFHUCPSN-UHFFFAOYSA-N
Compound name
2-[2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]ethoxy]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.8476 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.85488 219.0
[M+Na]+ 757.83682 204.2
[M-H]- 733.84032 210.2
[M+NH4]+ 752.88142 215.9
[M+K]+ 773.81076 218.0
[M+H-H2O]+ 717.84486 204.1
[M+HCOO]- 779.84580 221.2
[M+CH3COO]- 793.86145 247.6
[M+Na-2H]- 755.82227 197.7
[M]+ 734.84705 215.1
[M]- 734.84815 215.1
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.