CID 10255437

Debutyldronedarone

Structural Information

Molecular Formula
C27H36N2O5S
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCNCCCC
InChI
InChI=1S/C27H36N2O5S/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2/h10-15,19,28-29H,4-9,16-18H2,1-3H3
InChIKey
IJVZZGIAELTWBB-UHFFFAOYSA-N
Compound name
N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

500.2345 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24178 225.0
[M+Na]+ 523.22372 229.8
[M-H]- 499.22722 232.6
[M+NH4]+ 518.26832 233.3
[M+K]+ 539.19766 225.4
[M+H-H2O]+ 483.23176 216.2
[M+HCOO]- 545.23270 241.7
[M+CH3COO]- 559.24835 245.8
[M+Na-2H]- 521.20917 225.4
[M]+ 500.23395 236.2
[M]- 500.23505 236.2
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