CID 123819008

Dronedarone metabolite h19b

Structural Information

Molecular Formula
C23H27NO6S
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCO
InChI
InChI=1S/C23H27NO6S/c1-3-4-6-21-22(19-15-17(24-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15,24-25H,3-6,13-14H2,1-2H3
InChIKey
KOCBODZSBFXCPL-UHFFFAOYSA-N
Compound name
N-[2-butyl-3-[4-(3-hydroxypropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

445.1559 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16318 206.2
[M+Na]+ 468.14512 216.8
[M+NH4]+ 463.18972 210.8
[M+K]+ 484.11906 211.2
[M-H]- 444.14862 209.2
[M+Na-2H]- 466.13057 209.8
[M]+ 445.15535 208.8
[M]- 445.15645 208.8
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

patents stripe