CID 3021175

Isophthalamide, n,n'-bis(2-(2-hydroxyethoxy)ethyl)-5-(n-methylacetamido)-2,4,6-triiodo-

Structural Information

Molecular Formula
C19H26I3N3O7
SMILES
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCCOCCO)I)C(=O)NCCOCCO)I
InChI
InChI=1S/C19H26I3N3O7/c1-11(28)25(2)17-15(21)12(18(29)23-3-7-31-9-5-26)14(20)13(16(17)22)19(30)24-4-8-32-10-6-27/h26-27H,3-10H2,1-2H3,(H,23,29)(H,24,30)
InChIKey
CLJBOAPMDJBRQM-UHFFFAOYSA-N
Compound name
5-[acetyl(methyl)amino]-1-N,3-N-bis[2-(2-hydroxyethoxy)ethyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.8905 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.897776 224.4
[M+Na]+ 811.879718 208.7
[M-H]- 787.883224 214.3
[M+NH4]+ 806.924323 220.1
[M+K]+ 827.853658 223.4
[M+H-H2O]+ 771.887760 210.2
[M+HCOO]- 833.888701 227.0
[M+CH3COO]- 847.904351 255.4
[M+Na-2H]- 809.865166 202.3
[M]+ 788.88995142 221.7
[M]- 788.89104858 221.7
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.