CID 207364

Brn 2229536

Structural Information

Molecular Formula
C15H14I4N2O6
SMILES
CCC(CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)NCC(=O)O)I)I)C(=O)O
InChI
InChI=1S/C15H14I4N2O6/c1-2-5(15(26)27)3-20-13(24)7-9(16)11(18)8(12(19)10(7)17)14(25)21-4-6(22)23/h5H,2-4H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)
InChIKey
LDMVJYIPMVCVNL-UHFFFAOYSA-N
Compound name
2-[[[4-(carboxymethylcarbamoyl)-2,3,5,6-tetraiodobenzoyl]amino]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.7031 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.71038 196.6
[M+Na]+ 848.69232 181.1
[M-H]- 824.69582 188.9
[M+NH4]+ 843.73692 192.6
[M+K]+ 864.66626 195.9
[M+H-H2O]+ 808.70036 185.5
[M+HCOO]- 870.70130 195.2
[M+CH3COO]- 884.71695 250.0
[M+Na-2H]- 846.67777 176.0
[M]+ 825.70255 191.1
[M]- 825.70365 191.1
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.