CID 3051161

N-ethyl-n-(3-hydroxypentyl)phenethylamine 3,4,5-trimethoxybenzoate (ester)

Structural Information

Molecular Formula
C25H35NO5
SMILES
CCC(CCN(CC)CCC1=CC=CC=C1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C25H35NO5/c1-6-21(14-16-26(7-2)15-13-19-11-9-8-10-12-19)31-25(27)20-17-22(28-3)24(30-5)23(18-20)29-4/h8-12,17-18,21H,6-7,13-16H2,1-5H3
InChIKey
YXEARDOBNJHLDF-UHFFFAOYSA-N
Compound name
1-[ethyl(2-phenylethyl)amino]pentan-3-yl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.25153 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.258806 208.8
[M+Na]+ 452.240748 211.6
[M-H]- 428.244254 215.5
[M+NH4]+ 447.285353 218.6
[M+K]+ 468.214688 210.5
[M+H-H2O]+ 412.248790 198.4
[M+HCOO]- 474.249731 230.0
[M+CH3COO]- 488.265381 236.8
[M+Na-2H]- 450.226196 206.2
[M]+ 429.25098142 218.4
[M]- 429.25207858 218.4
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.