CID 3051275

Brn 1407781

Structural Information

Molecular Formula
C24H31NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCC2CCN(CC2)CCC3=CC=CC=C3
InChI
InChI=1S/C24H31NO5/c1-27-21-15-20(16-22(28-2)23(21)29-3)24(26)30-17-19-10-13-25(14-11-19)12-9-18-7-5-4-6-8-18/h4-8,15-16,19H,9-14,17H2,1-3H3
InChIKey
WBWSOQUKLHOODY-UHFFFAOYSA-N
Compound name
[1-(2-phenylethyl)piperidin-4-yl]methyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.2202 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.22748 201.7
[M+Na]+ 436.20942 205.0
[M-H]- 412.21292 208.6
[M+NH4]+ 431.25402 210.0
[M+K]+ 452.18336 202.0
[M+H-H2O]+ 396.21746 190.3
[M+HCOO]- 458.21840 218.3
[M+CH3COO]- 472.23405 225.8
[M+Na-2H]- 434.19487 200.0
[M]+ 413.21965 204.8
[M]- 413.22075 204.8
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

No patent data available for this compound.