CID 215221

Brn 2925150

Structural Information

Molecular Formula
C18H22I3N3O5
SMILES
CCC(=O)N(CC)C1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)O)I)C(=O)NCC)I
InChI
InChI=1S/C18H22I3N3O5/c1-5-9(25)24(7-3)16-14(20)11(17(28)22-6-2)13(19)12(15(16)21)18(29)23(4)8-10(26)27/h5-8H2,1-4H3,(H,22,28)(H,26,27)
InChIKey
XYXOUAFDTSXPSQ-UHFFFAOYSA-N
Compound name
2-[[3-(ethylcarbamoyl)-5-[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.8694 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.87668 202.1
[M+Na]+ 763.85862 187.8
[M-H]- 739.86212 194.0
[M+NH4]+ 758.90322 200.1
[M+K]+ 779.83256 203.0
[M+H-H2O]+ 723.86666 189.0
[M+HCOO]- 785.86760 206.1
[M+CH3COO]- 799.88325 254.3
[M+Na-2H]- 761.84407 180.9
[M]+ 740.86885 199.2
[M]- 740.86995 199.2
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.