PubChemLite - 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]+	441.27480	206.8
[M+Na]+	463.25674	216.6
[M+NH4]+	458.30134	208.4
[M+K]+	479.23068	207.5
[M-H]-	439.26024	202.1
[M+Na-2H]-	461.24219	208.7
[M]+	440.26697	206.0
[M]-	440.26807	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.27480

206.8

[M+Na]+

463.25674

216.6

[M+NH4]+

458.30134

208.4

[M+K]+

479.23068

207.5

[M-H]-

439.26024

202.1

[M+Na-2H]-

461.24219

208.7

[M]+

440.26697

206.0

[M]-

440.26807

206.0

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