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 189.9
[M+Na]+ 677.84692 176.1
[M-H]- 653.85042 179.5
[M+NH4]+ 672.89152 189.4
[M+K]+ 693.82086 189.2
[M+H-H2O]+ 637.85496 177.2
[M+HCOO]- 699.85590 192.5
[M+CH3COO]- 713.87155 239.0
[M+Na-2H]- 675.83237 170.0
[M]+ 654.85715 185.2
[M]- 654.85825 185.2
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.