CID 71495101

Dronedarone metabolite h25b

Structural Information

Molecular Formula
C23H25NO7S
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCC(=O)O
InChI
InChI=1S/C23H25NO7S/c1-3-4-5-20-22(18-14-16(24-32(2,28)29)8-11-19(18)31-20)23(27)15-6-9-17(10-7-15)30-13-12-21(25)26/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,25,26)
InChIKey
VPABLERXURTAFT-UHFFFAOYSA-N
Compound name
3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

459.13516 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.14244 207.2
[M+Na]+ 482.12438 216.9
[M+NH4]+ 477.16898 210.9
[M+K]+ 498.09832 212.8
[M-H]- 458.12788 209.3
[M+Na-2H]- 480.10983 210.2
[M]+ 459.13461 209.4
[M]- 459.13571 209.4
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.