CID 3008934

Chembl58101

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H37N3O/c1-24-10-9-11-25(2)30(24)31(35)33-22-16-26(17-23-33)32-20-18-29(19-21-32)34(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-15,26,29H,16-23H2,1-2H3

InChIKey

KWPAQVVTTPTSTI-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 467.29367 Da
Monoisotopic Mass: 6.6
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]+	468.30095	218.9
[M+Na]+	490.28289	218.0
[M-H]-	466.28639	229.7
[M+NH4]+	485.32749	222.2
[M+K]+	506.25683	211.3
[M+H-H2O]+	450.29093	203.5
[M+HCOO]-	512.29187	230.1
[M+CH3COO]-	526.30752	223.2
[M+Na-2H]-	488.26834	214.8
[M]+	467.29312	209.6
[M]-	467.29422	209.6

Literature stripe

Patent stripe