CID 3056634

4-piperidinol, 5-diethylaminomethyl-4-phenyl-1,2,5-trimethyl-, p-aminobenzoate, dihydrochloride

Structural Information

Molecular Formula
C26H37N3O2
SMILES
CCN(CC)CC1(CN(C(CC1(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N)C)C)C
InChI
InChI=1S/C26H37N3O2/c1-6-29(7-2)19-25(4)18-28(5)20(3)17-26(25,22-11-9-8-10-12-22)31-24(30)21-13-15-23(27)16-14-21/h8-16,20H,6-7,17-19,27H2,1-5H3
InChIKey
SGQXWEMGSYFFEH-UHFFFAOYSA-N
Compound name
[5-(diethylaminomethyl)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.28857 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.29585 206.6
[M+Na]+ 446.27779 210.2
[M-H]- 422.28129 214.6
[M+NH4]+ 441.32239 218.7
[M+K]+ 462.25173 206.7
[M+H-H2O]+ 406.28583 196.2
[M+HCOO]- 468.28677 224.0
[M+CH3COO]- 482.30242 237.3
[M+Na-2H]- 444.26324 205.6
[M]+ 423.28802 206.0
[M]- 423.28912 206.0
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.