CID 3013679

Schembl4775510

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCCC(C1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C29H39N3O2/c1-24(33)31-18-8-12-27(23-31)29(34)32(28-13-6-3-7-14-28)19-9-17-30-20-15-26(16-21-30)22-25-10-4-2-5-11-25/h2-7,10-11,13-14,26-27H,8-9,12,15-23H2,1H3

InChIKey

KFGBXLLLMOKTTM-UHFFFAOYSA-N

Compound name

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-3-carboxamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 9
Patents: 461.30423 Da
Monoisotopic Mass: 4.3
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]+	462.31151	216.8
[M+Na]+	484.29345	213.7
[M-H]-	460.29695	224.0
[M+NH4]+	479.33805	220.3
[M+K]+	500.26739	208.5
[M+H-H2O]+	444.30149	202.5
[M+HCOO]-	506.30243	227.1
[M+CH3COO]-	520.31808	239.2
[M+Na-2H]-	482.27890	212.0
[M]+	461.30368	208.9
[M]-	461.30478	208.9

Literature stripe

Patent stripe