CID 48850

Brn 3479433

Structural Information

Molecular Formula
C17H21I3N2O4
SMILES
CCCCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
InChI
InChI=1S/C17H21I3N2O4/c1-3-4-5-6-7-8-10(24)22-16-13(19)11(17(25)26)12(18)15(14(16)20)21-9(2)23/h3-8H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKey
NUPMNAQVWKUZSZ-UHFFFAOYSA-N
Compound name
3-acetamido-2,4,6-triiodo-5-(octanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.8635 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.87078 200.0
[M+Na]+ 720.85272 186.0
[M-H]- 696.85622 189.9
[M+NH4]+ 715.89732 198.4
[M+K]+ 736.82666 199.2
[M+H-H2O]+ 680.86076 186.9
[M+HCOO]- 742.86170 203.1
[M+CH3COO]- 756.87735 245.0
[M+Na-2H]- 718.83817 179.4
[M]+ 697.86295 195.6
[M]- 697.86405 195.6
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.