CID 10095002

Dronedarone impurity 36

Structural Information

Molecular Formula
C23H28N2O5S
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN
InChI
InChI=1S/C23H28N2O5S/c1-3-4-6-21-22(19-15-17(25-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-24/h7-12,15,25H,3-6,13-14,24H2,1-2H3
InChIKey
TVLGVJVGVCTVFI-UHFFFAOYSA-N
Compound name
N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

444.1719 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17918 208.0
[M+Na]+ 467.16112 214.7
[M-H]- 443.16462 215.9
[M+NH4]+ 462.20572 218.4
[M+K]+ 483.13506 210.8
[M+H-H2O]+ 427.16916 200.0
[M+HCOO]- 489.17010 225.5
[M+CH3COO]- 503.18575 233.8
[M+Na-2H]- 465.14657 209.2
[M]+ 444.17135 217.0
[M]- 444.17245 217.0
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

patents stripe