CID 3056640

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

Structural Information

Molecular Formula
C28H41N3O2
SMILES
CCCN(CCC)CC1(CN(C(CC1(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N)C)C)C
InChI
InChI=1S/C28H41N3O2/c1-6-17-31(18-7-2)21-27(4)20-30(5)22(3)19-28(27,24-11-9-8-10-12-24)33-26(32)23-13-15-25(29)16-14-23/h8-16,22H,6-7,17-21,29H2,1-5H3
InChIKey
TYTHLAHXLFAYAQ-UHFFFAOYSA-N
Compound name
[5-[(dipropylamino)methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.3199 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.32718 215.0
[M+Na]+ 474.30912 217.6
[M-H]- 450.31262 222.6
[M+NH4]+ 469.35372 225.9
[M+K]+ 490.28306 213.8
[M+H-H2O]+ 434.31716 204.2
[M+HCOO]- 496.31810 231.7
[M+CH3COO]- 510.33375 243.1
[M+Na-2H]- 472.29457 213.0
[M]+ 451.31935 215.0
[M]- 451.32045 215.0
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.