CID 42367

Brn 2918821

Structural Information

Molecular Formula
C14H14I3N3O6
SMILES
COCC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCCC(=O)O)I)C(=O)N)I
InChI
InChI=1S/C14H14I3N3O6/c1-26-4-5(21)20-12-10(16)7(13(18)24)9(15)8(11(12)17)14(25)19-3-2-6(22)23/h2-4H2,1H3,(H2,18,24)(H,19,25)(H,20,21)(H,22,23)
InChIKey
FJAOSUKULWWOPX-UHFFFAOYSA-N
Compound name
3-[[3-carbamoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

700.8017 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.80898 202.3
[M+Na]+ 723.79092 188.2
[M-H]- 699.79442 192.6
[M+NH4]+ 718.83552 200.0
[M+K]+ 739.76486 202.5
[M+H-H2O]+ 683.79896 189.0
[M+HCOO]- 745.79990 205.8
[M+CH3COO]- 759.81555 245.6
[M+Na-2H]- 721.77637 181.4
[M]+ 700.80115 197.0
[M]- 700.80225 197.0
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