CID 25410

Brn 3040745

Structural Information

Molecular Formula
C17H20I3NO5
SMILES
CCCC(=O)NC1=C(C=C(C(=C1I)CC(CCCC(=O)O)C(=O)O)I)I
InChI
InChI=1S/C17H20I3NO5/c1-2-4-13(22)21-16-12(19)8-11(18)10(15(16)20)7-9(17(25)26)5-3-6-14(23)24/h8-9H,2-7H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKey
NUPOFFQZNMXXLV-UHFFFAOYSA-N
Compound name
2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.8476 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.85488 200.7
[M+Na]+ 721.83682 186.1
[M-H]- 697.84032 189.5
[M+NH4]+ 716.88142 198.5
[M+K]+ 737.81076 199.4
[M+H-H2O]+ 681.84486 187.7
[M+HCOO]- 743.84580 201.8
[M+CH3COO]- 757.86145 242.0
[M+Na-2H]- 719.82227 179.3
[M]+ 698.84705 195.9
[M]- 698.84815 195.9
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.