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

33127
Patents

645.0237 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.030976 226.5
[M+Na]+ 668.012918 218.5
[M-H]- 644.016424 221.7
[M+NH4]+ 663.057523 228.5
[M+K]+ 683.986858 226.8
[M+H-H2O]+ 628.020960 211.4
[M+HCOO]- 690.021901 236.1
[M+CH3COO]- 704.037551 248.1
[M+Na-2H]- 665.998366 207.2
[M]+ 645.02315142 228.4
[M]- 645.02424858 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

literature stripe

Patent stripe

patents stripe