CID 104774

Desethylamiodarone

Structural Information

Molecular Formula
C23H25I2NO3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCNCC)I
InChI
InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
InChIKey
VXOKDLACQICQFA-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3,5-diiodophenyl]methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

316
References

687
Patents

616.9924 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.99968 218.9
[M+Na]+ 639.98162 215.3
[M+NH4]+ 635.02622 216.6
[M+K]+ 655.95556 215.4
[M-H]- 615.98512 211.6
[M+Na-2H]- 637.96707 201.3
[M]+ 616.99185 214.5
[M]- 616.99295 214.5
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