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]+ 789.89778 224.4
[M+Na]+ 811.87972 208.7
[M-H]- 787.88322 214.3
[M+NH4]+ 806.92432 220.1
[M+K]+ 827.85366 223.4
[M+H-H2O]+ 771.88776 210.2
[M+HCOO]- 833.88870 227.0
[M+CH3COO]- 847.90435 255.4
[M+Na-2H]- 809.86517 202.3
[M]+ 788.88995 221.7
[M]- 788.89105 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.