CID 3044554

Brn 2917192

Structural Information

Molecular Formula
C15H16I3N3O6
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)COC)I)C(=O)N(C)CC(=O)O)I
InChI
InChI=1S/C15H16I3N3O6/c1-19-14(25)8-10(16)9(15(26)21(2)4-7(23)24)12(18)13(11(8)17)20-6(22)5-27-3/h4-5H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)
InChIKey
PIQXLUBOOPIBFP-UHFFFAOYSA-N
Compound name
2-[methyl-[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

714.8173 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.82458 199.0
[M+Na]+ 737.80652 185.0
[M-H]- 713.81002 190.4
[M+NH4]+ 732.85112 197.0
[M+K]+ 753.78046 200.2
[M+H-H2O]+ 697.81456 185.8
[M+HCOO]- 759.81550 203.2
[M+CH3COO]- 773.83115 248.8
[M+Na-2H]- 735.79197 178.7
[M]+ 714.81675 195.4
[M]- 714.81785 195.4
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