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]+ 550.10848 225.0
[M+Na]+ 572.09042 223.1
[M-H]- 548.09392 225.3
[M+NH4]+ 567.13502 230.4
[M+K]+ 588.06436 226.4
[M+H-H2O]+ 532.09846 212.2
[M+HCOO]- 594.09940 239.9
[M+CH3COO]- 608.11505 241.1
[M+Na-2H]- 570.07587 211.0
[M]+ 549.10065 230.4
[M]- 549.10175 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.