PubChemLite - Chembl2151155 (C27H35N3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)OC4CCN(CC4)C5CCC5

InChI

InChI=1S/C27H35N3O4S/c1-35(32,33)26-11-5-21(6-12-26)27(31)30-19-17-29(18-20-30)23-7-9-24(10-8-23)34-25-13-15-28(16-14-25)22-3-2-4-22/h5-12,22,25H,2-4,13-20H2,1H3

InChIKey

YLMVVEDAZPUKCY-UHFFFAOYSA-N

Compound name

[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]-(4-methylsulfonylphenyl)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]+	498.24211	212.4
[M+Na]+	520.22405	211.2
[M-H]-	496.22755	219.8
[M+NH4]+	515.26865	207.5
[M+K]+	536.19799	209.4
[M+H-H2O]+	480.23209	193.3
[M+HCOO]-	542.23303	214.5
[M+CH3COO]-	556.24868	237.9
[M+Na-2H]-	518.20950	208.0
[M]+	497.23428	214.8
[M]-	497.23538	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.24211

212.4

[M+Na]+

520.22405

211.2

[M-H]-

496.22755

219.8

[M+NH4]+

515.26865

207.5

[M+K]+

536.19799

209.4

[M+H-H2O]+

480.23209

193.3

[M+HCOO]-

542.23303

214.5

[M+CH3COO]-

556.24868

237.9

[M+Na-2H]-

518.20950

208.0

[M]+

497.23428

214.8

[M]-

497.23538

214.8

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

Chembl2151155

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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