CID 207410

Brn 1232277

Structural Information

Molecular Formula
C16H16I4N2O5
SMILES
CCC(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)I)C(=O)N2CCOCC2)I)I
InChI
InChI=1S/C16H16I4N2O5/c1-2-7(16(25)26)21-14(23)8-10(17)12(19)9(13(20)11(8)18)15(24)22-3-5-27-6-4-22/h7H,2-6H2,1H3,(H,21,23)(H,25,26)
InChIKey
NKPZYNIUEJTNON-UHFFFAOYSA-N
Compound name
2-[[2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.7238 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.73108 204.0
[M+Na]+ 846.71302 188.1
[M-H]- 822.71652 196.4
[M+NH4]+ 841.75762 198.9
[M+K]+ 862.68696 202.7
[M+H-H2O]+ 806.72106 191.8
[M+HCOO]- 868.72200 200.4
[M+CH3COO]- 882.73765 249.1
[M+Na-2H]- 844.69847 183.2
[M]+ 823.72325 197.0
[M]- 823.72435 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

No patent data available for this compound.