CID 3051167

N-(4-hydroxybutyl)phenethylamine 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C22H29NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCNCCC2=CC=CC=C2
InChI
InChI=1S/C22H29NO5/c1-25-19-15-18(16-20(26-2)21(19)27-3)22(24)28-14-8-7-12-23-13-11-17-9-5-4-6-10-17/h4-6,9-10,15-16,23H,7-8,11-14H2,1-3H3
InChIKey
JTMVUXFFFIFMJM-UHFFFAOYSA-N
Compound name
4-(2-phenylethylamino)butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.20456 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.211836 194.7
[M+Na]+ 410.193778 199.0
[M-H]- 386.197284 200.6
[M+NH4]+ 405.238383 205.8
[M+K]+ 426.167718 196.5
[M+H-H2O]+ 370.201820 184.8
[M+HCOO]- 432.202761 217.5
[M+CH3COO]- 446.218411 224.0
[M+Na-2H]- 408.179226 195.7
[M]+ 387.20401142 202.7
[M]- 387.20510858 202.7
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.