CID 118753280

4'-carboxylamiodarone

Structural Information

Molecular Formula
C25H27I2NO5
SMILES
CCN(CC)CCOC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCCC(=O)O)I
InChI
InChI=1S/C25H27I2NO5/c1-3-28(4-2)12-13-32-25-18(26)14-16(15-19(25)27)24(31)23-17-8-5-6-9-20(17)33-21(23)10-7-11-22(29)30/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3,(H,29,30)
InChIKey
BJXYXPYYKKUYMK-UHFFFAOYSA-N
Compound name
4-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.99786 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.005136 234.6
[M+Na]+ 697.987078 225.7
[M-H]- 673.990584 228.9
[M+NH4]+ 693.031683 234.6
[M+K]+ 713.961018 234.6
[M+H-H2O]+ 657.995120 219.6
[M+HCOO]- 719.996061 242.5
[M+CH3COO]- 734.011711 249.8
[M+Na-2H]- 695.972526 214.1
[M]+ 674.99731142 236.2
[M]- 674.99840858 236.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.