CID 3051174

Brn 2793347

Structural Information

Molecular Formula

C₂₆H₃₇NO₆

SMILES

CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC=C(C=C2)O

InChI

InChI=1S/C26H37NO6/c1-6-13-27(19(2)16-20-9-11-22(28)12-10-20)14-7-8-15-33-26(29)21-17-23(30-3)25(32-5)24(18-21)31-4/h9-12,17-19,28H,6-8,13-16H2,1-5H3

InChIKey

KHZZXGBGQOVJAO-UHFFFAOYSA-N

Compound name

4-[1-(4-hydroxyphenyl)propan-2-yl-propylamino]butyl 3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 459.2621 Da
Monoisotopic Mass: 5.4
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]+	460.269376	215.4
[M+Na]+	482.251318	218.0
[M-H]-	458.254824	220.9
[M+NH4]+	477.295923	223.4
[M+K]+	498.225258	216.8
[M+H-H2O]+	442.259360	205.1
[M+HCOO]-	504.260301	234.8
[M+CH3COO]-	518.275951	240.8
[M+Na-2H]-	480.236766	211.4
[M]+	459.26155142	225.3
[M]-	459.26264858	225.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.