CID 214994

Brn 2195209

Structural Information

Molecular Formula
C18H20I4N2O6
SMILES
CCC(CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)NCC(CC)C(=O)O)I)I)C(=O)O
InChI
InChI=1S/C18H20I4N2O6/c1-3-7(17(27)28)5-23-15(25)9-11(19)13(21)10(14(22)12(9)20)16(26)24-6-8(4-2)18(29)30/h7-8H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
YBZNNZCXHMVATE-UHFFFAOYSA-N
Compound name
2-[[[4-(2-carboxybutylcarbamoyl)-2,3,5,6-tetraiodobenzoyl]amino]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

867.75 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.75728 227.7
[M+Na]+ 890.73922 213.4
[M+NH4]+ 885.78382 219.5
[M+K]+ 906.71316 218.2
[M-H]- 866.74272 213.7
[M+Na-2H]- 888.72467 208.3
[M]+ 867.74945 219.4
[M]- 867.75055 219.4
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.