CID 59617

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

Structural Information

Molecular Formula
C19H18I3NO5
SMILES
CC(=O)N(C)C1=C(C(=C(C=C1I)I)OCCOC(C2=CC=CC=C2)C(=O)O)I
InChI
InChI=1S/C19H18I3NO5/c1-11(24)23(2)16-13(20)10-14(21)18(15(16)22)28-9-8-27-17(19(25)26)12-6-4-3-5-7-12/h3-7,10,17H,8-9H2,1-2H3,(H,25,26)
InChIKey
JKVUJELZJKEJDW-UHFFFAOYSA-N
Compound name
2-[2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]ethoxy]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.8319 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.83918 215.0
[M+Na]+ 743.82112 200.5
[M-H]- 719.82462 206.3
[M+NH4]+ 738.86572 212.3
[M+K]+ 759.79506 214.4
[M+H-H2O]+ 703.82916 200.2
[M+HCOO]- 765.83010 217.4
[M+CH3COO]- 779.84575 246.0
[M+Na-2H]- 741.80657 194.2
[M]+ 720.83135 211.0
[M]- 720.83245 211.0
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.