CID 139596805

Ns00040914

Structural Information

Molecular Formula
C15H16I3N3O7
SMILES
CN(CC(C(=O)O)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)N)I)NC(=O)COC)I
InChI
InChI=1S/C15H16I3N3O7/c1-21(3-5(22)15(26)27)14(25)8-9(16)7(13(19)24)10(17)12(11(8)18)20-6(23)4-28-2/h5,22H,3-4H2,1-2H3,(H2,19,24)(H,20,23)(H,26,27)
InChIKey
QOFNOFGOAWVTCJ-UHFFFAOYSA-N
Compound name
3-[[3-carbamoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.8122 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.819476 205.5
[M+Na]+ 753.801418 190.9
[M-H]- 729.804924 196.0
[M+NH4]+ 748.846023 202.5
[M+K]+ 769.775358 206.4
[M+H-H2O]+ 713.809460 192.4
[M+HCOO]- 775.810401 207.9
[M+CH3COO]- 789.826051 249.7
[M+Na-2H]- 751.786866 183.5
[M]+ 730.81165142 200.7
[M]- 730.81274858 200.7
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.