CID 125134

Di-n-desethylamiodarone

Structural Information

Molecular Formula
C21H21I2NO3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN)I
InChI
InChI=1S/C21H21I2NO3/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12H,2-3,7,9-10,24H2,1H3
InChIKey
ZOCLVGHDXBVATF-UHFFFAOYSA-N
Compound name
[4-(2-aminoethoxy)-3,5-diiodophenyl]-(2-butyl-1-benzofuran-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

122
Patents

588.96106 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.96834 211.9
[M+Na]+ 611.95028 208.4
[M+NH4]+ 606.99488 209.7
[M+K]+ 627.92422 209.1
[M-H]- 587.95378 204.6
[M+Na-2H]- 609.93573 194.4
[M]+ 588.96051 207.4
[M]- 588.96161 207.4
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