CID 13142389

Isophthalamide, 5-(n-(2-hydroxyethyl)acetamido)-n,n,n',n'-tetrakis(2-hydroxyethyl)-2,4,6-triiodo-

Structural Information

Molecular Formula
C20H28I3N3O8
SMILES
CC(=O)N(CCO)C1=C(C(=C(C(=C1I)C(=O)N(CCO)CCO)I)C(=O)N(CCO)CCO)I
InChI
InChI=1S/C20H28I3N3O8/c1-12(32)26(6-11-31)18-16(22)13(19(33)24(2-7-27)3-8-28)15(21)14(17(18)23)20(34)25(4-9-29)5-10-30/h27-31H,2-11H2,1H3
InChIKey
MSZXJTBSLIESKY-UHFFFAOYSA-N
Compound name
5-[acetyl(2-hydroxyethyl)amino]-1-N,1-N,3-N,3-N-tetrakis(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.9011 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.90838 229.3
[M+Na]+ 841.89032 212.8
[M-H]- 817.89382 218.7
[M+NH4]+ 836.93492 319.8
[M+K]+ 857.86426 228.2
[M+H-H2O]+ 801.89836 215.3
[M+HCOO]- 863.89930 314.6
[M+CH3COO]- 877.91495 258.2
[M+Na-2H]- 839.87577 205.7
[M]+ 818.90055 225.8
[M]- 818.90165 225.8
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.