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]+ 731.819476 206.8
[M+Na]+ 753.801418 192.0
[M-H]- 729.804924 196.7
[M+NH4]+ 748.846023 203.5
[M+K]+ 769.775358 206.8
[M+H-H2O]+ 713.809460 193.5
[M+HCOO]- 775.810401 209.1
[M+CH3COO]- 789.826051 247.9
[M+Na-2H]- 751.786866 185.5
[M]+ 730.81165142 201.7
[M]- 730.81274858 201.7
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

patents stripe