CID 3051138

Phenethylamine, 4-ethoxy-n-ethyl-n-(4-hydroxybutyl)-alpha-methyl-, 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C26H37NO6
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CC=C(C=C2)OCC
InChI
InChI=1S/C26H37NO6/c1-6-27(16-14-20-10-12-22(13-11-20)32-7-2)15-8-9-17-33-26(28)21-18-23(29-3)25(31-5)24(19-21)30-4/h10-13,18-19H,6-9,14-17H2,1-5H3
InChIKey
XRQWOJMHTUBBOZ-UHFFFAOYSA-N
Compound name
4-[2-(4-ethoxyphenyl)ethyl-ethylamino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

459.2621 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.269376 215.4
[M+Na]+ 482.251318 218.7
[M-H]- 458.254824 222.2
[M+NH4]+ 477.295923 224.2
[M+K]+ 498.225258 217.7
[M+H-H2O]+ 442.259360 204.6
[M+HCOO]- 504.260301 237.4
[M+CH3COO]- 518.275951 242.1
[M+Na-2H]- 480.236766 213.0
[M]+ 459.26155142 227.8
[M]- 459.26264858 227.8
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

patents stripe