CID 57968

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

Structural Information

Molecular Formula
C17H22I3NO5
SMILES
CCC(COCCCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O
InChI
InChI=1S/C17H22I3NO5/c1-3-11(17(23)24)9-25-6-4-5-7-26-16-13(19)8-12(18)15(14(16)20)21-10(2)22/h8,11H,3-7,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKey
COHDMGNRFCTTIG-UHFFFAOYSA-N
Compound name
2-[4-(3-acetamido-2,4,6-triiodophenoxy)butoxymethyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

700.8632 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.87048 203.0
[M+Na]+ 723.85242 188.6
[M-H]- 699.85592 192.4
[M+NH4]+ 718.89702 201.2
[M+K]+ 739.82636 202.3
[M+H-H2O]+ 683.86046 189.6
[M+HCOO]- 745.86140 205.3
[M+CH3COO]- 759.87705 243.1
[M+Na-2H]- 721.83787 182.3
[M]+ 700.86265 200.0
[M]- 700.86375 200.0
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

patents stripe