CID 50482

N-valeryliopanoic acid sodium salt

Structural Information

Molecular Formula
C16H20I3NO3
SMILES
CCCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
InChI
InChI=1S/C16H20I3NO3/c1-3-5-6-13(21)20-15-12(18)8-11(17)10(14(15)19)7-9(4-2)16(22)23/h8-9H,3-7H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
HRUIPAFXNWCHLP-UHFFFAOYSA-N
Compound name
2-[[2,4,6-triiodo-3-(pentanoylamino)phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.8577 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.86498 201.0
[M+Na]+ 677.84692 189.1
[M+NH4]+ 672.89152 194.5
[M+K]+ 693.82086 193.3
[M-H]- 653.85042 186.8
[M+Na-2H]- 675.83237 179.7
[M]+ 654.85715 192.8
[M]- 654.85825 192.8
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.