CID 91715414

Rcs-4 n-(5-hydroxypentyl) metabolite

Structural Information

Molecular Formula

C₂₁H₂₃NO₃

SMILES

COC1=CC=C(C=C1)C(=O)C2=CN(C3=CC=CC=C32)CCCCCO

InChI

InChI=1S/C21H23NO3/c1-25-17-11-9-16(10-12-17)21(24)19-15-22(13-5-2-6-14-23)20-8-4-3-7-18(19)20/h3-4,7-12,15,23H,2,5-6,13-14H2,1H3

InChIKey

NIQWYBPFQLBKGZ-UHFFFAOYSA-N

Compound name

[1-(5-hydroxypentyl)indol-3-yl]-(4-methoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 337.1678 Da
Monoisotopic Mass: 3.6
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]+	338.175076	181.8
[M+Na]+	360.157018	189.5
[M-H]-	336.160524	187.0
[M+NH4]+	355.201623	196.2
[M+K]+	376.130958	184.0
[M+H-H2O]+	320.165060	173.2
[M+HCOO]-	382.166001	202.7
[M+CH3COO]-	396.181651	209.8
[M+Na-2H]-	358.142466	183.7
[M]+	337.16725142	186.9
[M]-	337.16834858	186.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe