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

No literature data available for this compound.

Patent stripe

patents stripe