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 206.8
[M+Na]+ 753.80142 192.0
[M-H]- 729.80492 196.7
[M+NH4]+ 748.84602 203.5
[M+K]+ 769.77536 206.8
[M+H-H2O]+ 713.80946 193.5
[M+HCOO]- 775.81040 209.1
[M+CH3COO]- 789.82605 247.9
[M+Na-2H]- 751.78687 185.5
[M]+ 730.81165 201.7
[M]- 730.81275 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