CID 208295

Brn 2404663

Structural Information

Molecular Formula
C18H22I3N3O5
SMILES
CCC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)O)I)N(C)C(=O)CC)I
InChI
InChI=1S/C18H22I3N3O5/c1-6-9(25)23(4)16-13(19)12(18(29)22(3)8-11(27)28)14(20)17(15(16)21)24(5)10(26)7-2/h6-8H2,1-5H3,(H,27,28)
InChIKey
DHSNUQQPBRIYLS-UHFFFAOYSA-N
Compound name
2-[methyl-[2,4,6-triiodo-3,5-bis[methyl(propanoyl)amino]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.8694 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.87668 197.3
[M+Na]+ 763.85862 183.3
[M-H]- 739.86212 190.2
[M+NH4]+ 758.90322 195.8
[M+K]+ 779.83256 199.3
[M+H-H2O]+ 723.86666 184.4
[M+HCOO]- 785.86760 201.8
[M+CH3COO]- 799.88325 256.0
[M+Na-2H]- 761.84407 176.3
[M]+ 740.86885 195.3
[M]- 740.86995 195.3
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.