CID 12298187

Ns00053330

Structural Information

Molecular Formula

C₂₁H₂₇N₃O

SMILES

C[C@H]1CN(CC[C@@]1(C(=O)N)NC2=CC=CC=C2)CCC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O/c1-17-16-24(14-12-18-8-4-2-5-9-18)15-13-21(17,20(22)25)23-19-10-6-3-7-11-19/h2-11,17,23H,12-16H2,1H3,(H2,22,25)/t17-,21+/m0/s1

InChIKey

GUBFHFABUBMECE-LAUBAEHRSA-N

Compound name

(3S,4R)-4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.21542 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.222696	183.2
[M+Na]+	360.204638	186.0
[M-H]-	336.208144	189.6
[M+NH4]+	355.249243	195.5
[M+K]+	376.178578	180.7
[M+H-H2O]+	320.212680	172.8
[M+HCOO]-	382.213621	201.7
[M+CH3COO]-	396.229271	215.8
[M+Na-2H]-	358.190086	185.4
[M]+	337.21487142	177.0
[M]-	337.21596858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.