CID 199087

4-piperidinol, 1-phenethyl-, 3,4,5-trimethoxybenzoate, hydrochloride

Structural Information

Molecular Formula
C23H29NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCN(CC2)CCC3=CC=CC=C3
InChI
InChI=1S/C23H29NO5/c1-26-20-15-18(16-21(27-2)22(20)28-3)23(25)29-19-10-13-24(14-11-19)12-9-17-7-5-4-6-8-17/h4-8,15-16,19H,9-14H2,1-3H3
InChIKey
FGBVBFRCARAFKC-UHFFFAOYSA-N
Compound name
[1-(2-phenylethyl)piperidin-4-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.20456 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 197.3
[M+Na]+ 422.19378 201.0
[M-H]- 398.19728 204.4
[M+NH4]+ 417.23838 206.2
[M+K]+ 438.16772 198.2
[M+H-H2O]+ 382.20182 186.0
[M+HCOO]- 444.20276 214.2
[M+CH3COO]- 458.21841 222.9
[M+Na-2H]- 420.17923 196.1
[M]+ 399.20401 200.0
[M]- 399.20511 200.0
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.