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]+ 388.21184 194.7
[M+Na]+ 410.19378 199.0
[M-H]- 386.19728 200.6
[M+NH4]+ 405.23838 205.8
[M+K]+ 426.16772 196.5
[M+H-H2O]+ 370.20182 184.8
[M+HCOO]- 432.20276 217.5
[M+CH3COO]- 446.21841 224.0
[M+Na-2H]- 408.17923 195.7
[M]+ 387.20401 202.7
[M]- 387.20511 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.