CID 2157

Amiodarone

Structural Information

Molecular Formula
C25H29I2NO3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
InChI
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKey
IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

10154
References

32720
Patents

645.0237 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.03098 226.5
[M+Na]+ 668.01292 218.5
[M-H]- 644.01642 221.7
[M+NH4]+ 663.05752 228.5
[M+K]+ 683.98686 226.8
[M+H-H2O]+ 628.02096 211.4
[M+HCOO]- 690.02190 236.1
[M+CH3COO]- 704.03755 248.1
[M+Na-2H]- 665.99837 207.2
[M]+ 645.02315 228.4
[M]- 645.02425 228.4
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

No patent data available for this compound.