CID 66545180

Benzyl 4-{[(3,4-dimethoxyphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Structural Information

Molecular Formula
C22H28N2O5
SMILES
COC1=C(C=C(C=C1)NCC2(CCN(CC2)C(=O)OCC3=CC=CC=C3)O)OC
InChI
InChI=1S/C22H28N2O5/c1-27-19-9-8-18(14-20(19)28-2)23-16-22(26)10-12-24(13-11-22)21(25)29-15-17-6-4-3-5-7-17/h3-9,14,23,26H,10-13,15-16H2,1-2H3
InChIKey
JIURRPJXPXVRNK-UHFFFAOYSA-N
Compound name
benzyl 4-[(3,4-dimethoxyanilino)methyl]-4-hydroxypiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.19983 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20711 196.0
[M+Na]+ 423.18905 199.1
[M-H]- 399.19255 201.9
[M+NH4]+ 418.23365 205.7
[M+K]+ 439.16299 196.1
[M+H-H2O]+ 383.19709 185.5
[M+HCOO]- 445.19803 212.9
[M+CH3COO]- 459.21368 220.5
[M+Na-2H]- 421.17450 197.7
[M]+ 400.19928 196.0
[M]- 400.20038 196.0
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.