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 202.9
[M+Na]+ 890.73922 186.9
[M-H]- 866.74272 195.0
[M+NH4]+ 885.78382 198.3
[M+K]+ 906.71316 201.6
[M+H-H2O]+ 850.74726 191.7
[M+HCOO]- 912.74820 200.7
[M+CH3COO]- 926.76385 253.6
[M+Na-2H]- 888.72467 181.3
[M]+ 867.74945 197.6
[M]- 867.75055 197.6
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.