CID 58646

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

Structural Information

Molecular Formula
C19H18I3NO5
SMILES
CC1=CC=C(C=C1)C(C(=O)O)OCCOC2=C(C=C(C(=C2I)NC(=O)C)I)I
InChI
InChI=1S/C19H18I3NO5/c1-10-3-5-12(6-4-10)17(19(25)26)27-7-8-28-18-14(21)9-13(20)16(15(18)22)23-11(2)24/h3-6,9,17H,7-8H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
SRHSLBYRYXIYNB-UHFFFAOYSA-N
Compound name
2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]-2-(4-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.8319 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.83918 219.6
[M+Na]+ 743.82112 208.1
[M+NH4]+ 738.86572 212.7
[M+K]+ 759.79506 211.9
[M-H]- 719.82462 206.3
[M+Na-2H]- 741.80657 198.6
[M]+ 720.83135 211.8
[M]- 720.83245 211.8
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.