CID 207023

Brn 2405091

Structural Information

Molecular Formula
C18H22I3N3O5
SMILES
CCN(C1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)O)I)N(CC)C(=O)C)I)C(=O)C
InChI
InChI=1S/C18H22I3N3O5/c1-6-23(9(3)25)16-13(19)12(18(29)22(5)8-11(27)28)14(20)17(15(16)21)24(7-2)10(4)26/h6-8H2,1-5H3,(H,27,28)
InChIKey
IQQATYLFXHVWKL-UHFFFAOYSA-N
Compound name
2-[[3,5-bis[acetyl(ethyl)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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.87668 228.9
[M+Na]+ 763.85862 215.3
[M+NH4]+ 758.90322 220.9
[M+K]+ 779.83256 220.2
[M-H]- 739.86212 214.5
[M+Na-2H]- 761.84407 205.5
[M]+ 740.86885 220.3
[M]- 740.86995 220.3
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.