PubChemLite - Chembl342182 (C34H50N4O)

Structural Information

Molecular Formula

SMILES

CCCCCCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4CCCCC4)C5=CC=CC=N5

InChI

InChI=1S/C34H50N4O/c1-2-3-4-13-22-38(33-18-11-12-21-35-33)31-19-23-36(24-20-31)25-30-26-37(34(39)29-16-9-6-10-17-29)27-32(30)28-14-7-5-8-15-28/h5,7-8,11-12,14-15,18,21,29-32H,2-4,6,9-10,13,16-17,19-20,22-27H2,1H3/t30-,32+/m0/s1

InChIKey

GDPCVMWEZSDSNA-XDFJSJKPSA-N

Compound name

cyclohexyl-[(3S,4S)-3-[[4-[hexyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone

Related CIDs

2D Structure

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]+	531.40572	235.0
[M+Na]+	553.38766	229.6
[M-H]-	529.39116	243.0
[M+NH4]+	548.43226	235.8
[M+K]+	569.36160	222.6
[M+H-H2O]+	513.39570	218.9
[M+HCOO]-	575.39664	242.0
[M+CH3COO]-	589.41229	236.3
[M+Na-2H]-	551.37311	225.2
[M]+	530.39789	224.9
[M]-	530.39899	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.40572

235.0

[M+Na]+

553.38766

229.6

[M-H]-

529.39116

243.0

[M+NH4]+

548.43226

235.8

[M+K]+

569.36160

222.6

[M+H-H2O]+

513.39570

218.9

[M+HCOO]-

575.39664

242.0

[M+CH3COO]-

589.41229

236.3

[M+Na-2H]-

551.37311

225.2

[M]+

530.39789

224.9

[M]-

530.39899

224.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl342182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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