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

No literature data available for this compound.

Patent stripe

patents stripe