Mecinarone (C24H27NO6)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)/C=C/C3=CC=C(C=C3)OC)OC)OC

InChI

InChI=1S/C24H27NO6/c1-25(2)13-15-31-23-20(19(26)11-8-16-6-9-17(27-3)10-7-16)21(28-4)18-12-14-30-22(18)24(23)29-5/h6-12,14H,13,15H2,1-5H3/b11-8+

InChIKey

WKEFCGWXBSXUOD-DHZHZOJOSA-N

Compound name

(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

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]+	426.191116	203.8
[M+Na]+	448.173058	211.3
[M-H]-	424.176564	213.9
[M+NH4]+	443.217663	215.8
[M+K]+	464.146998	210.4
[M+H-H2O]+	408.181100	194.9
[M+HCOO]-	470.182041	227.5
[M+CH3COO]-	484.197691	234.5
[M+Na-2H]-	446.158506	204.0
[M]+	425.18329142	216.6
[M]-	425.18438858	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.191116

203.8

[M+Na]+

448.173058

211.3

[M-H]-

424.176564

213.9

[M+NH4]+

443.217663

215.8

[M+K]+

464.146998

210.4

[M+H-H2O]+

408.181100

194.9

[M+HCOO]-

470.182041

227.5

[M+CH3COO]-

484.197691

234.5

[M+Na-2H]-

446.158506

204.0

[M]+

425.18329142

216.6

[M]-

425.18438858

216.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mecinarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe