CID 21427274

Dl-n-(3-methoxyacetamido-5-methylcarbamoyl-2,4,6-triiodobenzoyl)serine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

730.8122 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.81948 230.2
[M+Na]+ 753.80142 215.6
[M+NH4]+ 748.84602 221.2
[M+K]+ 769.77536 221.0
[M-H]- 729.80492 214.5
[M+Na-2H]- 751.78687 205.5
[M]+ 730.81165 220.9
[M]- 730.81275 220.9
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

patents stripe