CID 206562

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

Structural Information

Molecular Formula
C26H35N3O4
SMILES
CCN(CC)CC1(CN(C(CC1(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C)C)C
InChI
InChI=1S/C26H35N3O4/c1-6-28(7-2)19-25(4)18-27(5)20(3)17-26(25,22-11-9-8-10-12-22)33-24(30)21-13-15-23(16-14-21)29(31)32/h8-16,20H,6-7,17-19H2,1-5H3
InChIKey
QOADCCVCXBZXHZ-UHFFFAOYSA-N
Compound name
[5-(diethylaminomethyl)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.26276 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.27004 210.8
[M+Na]+ 476.25198 212.9
[M-H]- 452.25548 219.0
[M+NH4]+ 471.29658 220.9
[M+K]+ 492.22592 206.5
[M+H-H2O]+ 436.26002 204.8
[M+HCOO]- 498.26096 228.6
[M+CH3COO]- 512.27661 233.9
[M+Na-2H]- 474.23743 212.4
[M]+ 453.26221 210.4
[M]- 453.26331 210.4
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.