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
2
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 208.5
[M+Na]+ 482.12438 214.8
[M-H]- 458.12788 215.7
[M+NH4]+ 477.16898 217.7
[M+K]+ 498.09832 212.1
[M+H-H2O]+ 442.13242 201.1
[M+HCOO]- 504.13336 223.7
[M+CH3COO]- 518.14901 231.4
[M+Na-2H]- 480.10983 209.4
[M]+ 459.13461 218.9
[M]- 459.13571 218.9
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