CID 118753324

Amiodarone metabolite m4

Structural Information

Molecular Formula
C25H28INO5
SMILES
CCN(CC)CCOC1=C(C=C(C=C1)C(=O)C2=C(OC3=CC=CC=C32)CCCC(=O)O)I
InChI
InChI=1S/C25H28INO5/c1-3-27(4-2)14-15-31-21-13-12-17(16-19(21)26)25(30)24-18-8-5-6-9-20(18)32-22(24)10-7-11-23(28)29/h5-6,8-9,12-13,16H,3-4,7,10-11,14-15H2,1-2H3,(H,28,29)
InChIKey
QLXMMDUCEAYUQO-UHFFFAOYSA-N
Compound name
4-[3-[4-[2-(diethylamino)ethoxy]-3-iodobenzoyl]-1-benzofuran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.1012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.108476 225.0
[M+Na]+ 572.090418 223.1
[M-H]- 548.093924 225.3
[M+NH4]+ 567.135023 230.4
[M+K]+ 588.064358 226.4
[M+H-H2O]+ 532.098460 212.2
[M+HCOO]- 594.099401 239.9
[M+CH3COO]- 608.115051 241.1
[M+Na-2H]- 570.075866 211.0
[M]+ 549.10065142 230.4
[M]- 549.10174858 230.4
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

No patent data available for this compound.