CID 3051142

Phenethylamine, n-ethyl-n-(4-hydroxybutyl)-, 3,4-dimethoxybenzoate (ester)

Structural Information

Molecular Formula
C23H31NO4
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)CCC2=CC=CC=C2
InChI
InChI=1S/C23H31NO4/c1-4-24(16-14-19-10-6-5-7-11-19)15-8-9-17-28-23(25)20-12-13-21(26-2)22(18-20)27-3/h5-7,10-13,18H,4,8-9,14-17H2,1-3H3
InChIKey
RUBJXKCYVITUII-UHFFFAOYSA-N
Compound name
4-[ethyl(2-phenylethyl)amino]butyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.2253 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.23258 197.3
[M+Na]+ 408.21452 200.6
[M-H]- 384.21802 204.0
[M+NH4]+ 403.25912 208.8
[M+K]+ 424.18846 198.4
[M+H-H2O]+ 368.22256 187.1
[M+HCOO]- 430.22350 220.0
[M+CH3COO]- 444.23915 226.8
[M+Na-2H]- 406.19997 197.4
[M]+ 385.22475 204.9
[M]- 385.22585 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.