CID 57972

Butyric acid, 2-((3-(3-acetamido-2,4,6-triiodophenoxy)propoxy)methyl)-, sodium salt

Structural Information

Molecular Formula
C16H20I3NO5
SMILES
CCC(COCCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O
InChI
InChI=1S/C16H20I3NO5/c1-3-10(16(22)23)8-24-5-4-6-25-15-12(18)7-11(17)14(13(15)19)20-9(2)21/h7,10H,3-6,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
FBFQIFVDMSLROB-UHFFFAOYSA-N
Compound name
2-[3-(3-acetamido-2,4,6-triiodophenoxy)propoxymethyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

686.8476 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.85488 199.1
[M+Na]+ 709.83682 185.0
[M-H]- 685.84032 188.6
[M+NH4]+ 704.88142 197.6
[M+K]+ 725.81076 198.8
[M+H-H2O]+ 669.84486 185.8
[M+HCOO]- 731.84580 201.6
[M+CH3COO]- 745.86145 241.4
[M+Na-2H]- 707.82227 178.8
[M]+ 686.84705 195.9
[M]- 686.84815 195.9
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

patents stripe