CID 37822

Iopronic acid

Structural Information

Molecular Formula

C₁₅H₁₈I₃NO₅

SMILES

CCC(COCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O

InChI

InChI=1S/C15H18I3NO5/c1-3-9(15(21)22)7-23-4-5-24-14-11(17)6-10(16)13(12(14)18)19-8(2)20/h6,9H,3-5,7H2,1-2H3,(H,19,20)(H,21,22)

InChIKey

YMFIJXDFAPHJIN-UHFFFAOYSA-N

Compound name

2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxymethyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 971
Patents: 672.8319 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	673.839176	195.1
[M+Na]+	695.821118	181.3
[M-H]-	671.824624	184.7
[M+NH4]+	690.865723	194.0
[M+K]+	711.795058	195.2
[M+H-H2O]+	655.829160	182.0
[M+HCOO]-	717.830101	197.9
[M+CH3COO]-	731.845751	239.7
[M+Na-2H]-	693.806566	175.3
[M]+	672.83135142	191.8
[M]-	672.83244858	191.8

Literature stripe

literature stripe

Patent stripe

patents stripe