PubChemLite - Chembl106982 (C28H38N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3

InChIKey

JYDQSSJQXSQYRG-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-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]+	483.26758	218.2
[M+Na]+	505.24952	221.0
[M-H]-	481.25302	225.9
[M+NH4]+	500.29412	224.5
[M+K]+	521.22346	215.1
[M+H-H2O]+	465.25756	206.8
[M+HCOO]-	527.25850	222.8
[M+CH3COO]-	541.27415	236.6
[M+Na-2H]-	503.23497	214.1
[M]+	482.25975	214.7
[M]-	482.26085	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26758

218.2

[M+Na]+

505.24952

221.0

[M-H]-

481.25302

225.9

[M+NH4]+

500.29412

224.5

[M+K]+

521.22346

215.1

[M+H-H2O]+

465.25756

206.8

[M+HCOO]-

527.25850

222.8

[M+CH3COO]-

541.27415

236.6

[M+Na-2H]-

503.23497

214.1

[M]+

482.25975

214.7

[M]-

482.26085

214.7

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

Chembl106982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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