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
2
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 206.7
[M+Na]+ 468.14512 213.6
[M-H]- 444.14862 213.9
[M+NH4]+ 463.18972 216.9
[M+K]+ 484.11906 210.0
[M+H-H2O]+ 428.15316 199.3
[M+HCOO]- 490.15410 222.6
[M+CH3COO]- 504.16975 228.9
[M+Na-2H]- 466.13057 208.1
[M]+ 445.15535 217.0
[M]- 445.15645 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