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]+ 676.00514 234.6
[M+Na]+ 697.98708 225.7
[M-H]- 673.99058 228.9
[M+NH4]+ 693.03168 234.6
[M+K]+ 713.96102 234.6
[M+H-H2O]+ 657.99512 219.6
[M+HCOO]- 719.99606 242.5
[M+CH3COO]- 734.01171 249.8
[M+Na-2H]- 695.97253 214.1
[M]+ 674.99731 236.2
[M]- 674.99841 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.