CID 6441085

Wisanine

Structural Information

Molecular Formula

C₁₈H₂₁NO₄

SMILES

COC1=CC2=C(C=C1/C=C/C=C/C(=O)N3CCCCC3)OCO2

InChI

InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+

InChIKey

NCSVIEQJHMEYFR-FCXRPNKRSA-N

Compound name

(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 315.14706 Da
Monoisotopic Mass: 3.1
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]+	316.154336	175.3
[M+Na]+	338.136278	179.9
[M-H]-	314.139784	181.4
[M+NH4]+	333.180883	188.1
[M+K]+	354.110218	178.0
[M+H-H2O]+	298.144320	167.4
[M+HCOO]-	360.145261	190.3
[M+CH3COO]-	374.160911	203.1
[M+Na-2H]-	336.121726	176.4
[M]+	315.14651142	174.8
[M]-	315.14760858	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe