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]+ 430.25881 208.8
[M+Na]+ 452.24075 211.6
[M-H]- 428.24425 215.5
[M+NH4]+ 447.28535 218.6
[M+K]+ 468.21469 210.5
[M+H-H2O]+ 412.24879 198.4
[M+HCOO]- 474.24973 230.0
[M+CH3COO]- 488.26538 236.8
[M+Na-2H]- 450.22620 206.2
[M]+ 429.25098 218.4
[M]- 429.25208 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.