67018-80-8 (C26H36N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)O)OC

InChI

InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3

InChIKey

WLKVZSXOMGNZLB-UHFFFAOYSA-N

Compound name

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile

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]+	441.274796	212.2
[M+Na]+	463.256738	217.8
[M-H]-	439.260244	216.6
[M+NH4]+	458.301343	220.1
[M+K]+	479.230678	214.4
[M+H-H2O]+	423.264780	196.7
[M+HCOO]-	485.265721	227.2
[M+CH3COO]-	499.281371	245.0
[M+Na-2H]-	461.242186	209.8
[M]+	440.26697142	213.8
[M]-	440.26806858	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.274796

212.2

[M+Na]+

463.256738

217.8

[M-H]-

439.260244

216.6

[M+NH4]+

458.301343

220.1

[M+K]+

479.230678

214.4

[M+H-H2O]+

423.264780

196.7

[M+HCOO]-

485.265721

227.2

[M+CH3COO]-

499.281371

245.0

[M+Na-2H]-

461.242186

209.8

[M]+

440.26697142

213.8

[M]-

440.26806858

213.8

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

67018-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe