CID 102355766

Ns00006386

Structural Information

Molecular Formula

C₂₅H₃₄N₂O₄

SMILES

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

InChI

InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-9-21(28)24(16-20)31-5)12-6-13-27(3)14-11-19-7-10-23(30-4)22(29)15-19/h7-10,15-16,18,28-29H,6,11-14H2,1-5H3

InChIKey

XXGJFJLJYXJACN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.25186 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]+	427.259136	209.4
[M+Na]+	449.241078	214.9
[M-H]-	425.244584	212.7
[M+NH4]+	444.285683	217.2
[M+K]+	465.215018	211.1
[M+H-H2O]+	409.249120	194.4
[M+HCOO]-	471.250061	223.3
[M+CH3COO]-	485.265711	240.4
[M+Na-2H]-	447.226526	206.9
[M]+	426.25131142	209.0
[M]-	426.25240858	209.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.