Iobitridol

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Systematic / IUPAC Name: N,N'-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylisophthalamide

ID: Reference6646

Other Names: Optiject;
N,N'-Bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,N'-dimethylisophthalamide ;
N,N-'-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylbenzene-1,3-dicarboxamide ;
N1,N3-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)-1-oxopropyl]amino}-2,4,6-triiodo-N1,N3-dimethyl-1,3-benzenedicarboxamide ;
1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-{[5-hydroxy-2-(hydroxymethyl)-1-oxopropyl]amino}-2,4,6-triiodo-N,N'-dimethyl- ; more

Formula: C20H28I3N3O9

Spectral Data

Iobitridol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments LTQ Orbitrap XL
No. of Spectral Trees 1
No. of Spectra 35
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 7/26/2017 7:25:41 AM
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Identificators

InChI InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
InChI Key YLPBXIKWXNRACS-UHFFFAOYSA-N
Canonical SMILES CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I
CAS 136949581
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Other Names Optiject;
N,N'-Bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,N'-dimethylisophthalamide ;
N,N-'-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylbenzene-1,3-dicarboxamide ;
N1,N3-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)-1-oxopropyl]amino}-2,4,6-triiodo-N1,N3-dimethyl-1,3-benzenedicarboxamide ;
1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-{[5-hydroxy-2-(hydroxymethyl)-1-oxopropyl]amino}-2,4,6-triiodo-N,N'-dimethyl- ;
1-N,3-N-Bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide ;
5-[3-Hydroxy-2-(hydroxymethyl)-propionamido]-N-N-dimethyl-N-N-bis-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

In Other Databases

KEGG D01181
PubChem 65985
ChemIDPlus 136949581
Wikipedia Iobitridol
ChEBI CHEBI:31701
ChEMBL CHEMBL2107212
ChemSpider 59379