CID 53394446

Jwh 018 4-hydroxyindole metabolite

Structural Information

Molecular Formula

C₂₄H₂₃NO₂

SMILES

CCCCCN1C=C(C2=C1C=CC=C2O)C(=O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C24H23NO2/c1-2-3-6-15-25-16-20(23-21(25)13-8-14-22(23)26)24(27)19-12-7-10-17-9-4-5-11-18(17)19/h4-5,7-14,16,26H,2-3,6,15H2,1H3

InChIKey

DFIOKCGWOUDFRF-UHFFFAOYSA-N

Compound name

(4-hydroxy-1-pentylindol-3-yl)-naphthalen-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 357.17288 Da
Monoisotopic Mass: 6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.180156	188.7
[M+Na]+	380.162098	197.3
[M-H]-	356.165604	194.9
[M+NH4]+	375.206703	203.3
[M+K]+	396.136038	189.9
[M+H-H2O]+	340.170140	179.7
[M+HCOO]-	402.171081	207.8
[M+CH3COO]-	416.186731	198.9
[M+Na-2H]-	378.147546	190.8
[M]+	357.17233142	192.3
[M]-	357.17342858	192.3

Literature stripe

literature stripe

Patent stripe

patents stripe