PubChemLite - Chembl454253 (C31H51N5O4S)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)S(=O)(=O)C5CCOCC5

InChI

InChI=1S/C31H51N5O4S/c1-5-6-7-26-22-36(41(38,39)27-8-20-40-21-9-27)19-14-31(26)12-17-35(18-13-31)30(4)10-15-34(16-11-30)29(37)28-24(2)32-23-33-25(28)3/h23,26-27H,5-22H2,1-4H3

InChIKey

TWOVADZUAGKLBH-UHFFFAOYSA-N

Compound name

[4-[5-butyl-3-(oxan-4-ylsulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-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]+	590.37343	242.6
[M+Na]+	612.35537	241.0
[M-H]-	588.35887	246.3
[M+NH4]+	607.39997	240.5
[M+K]+	628.32931	237.1
[M+H-H2O]+	572.36341	228.2
[M+HCOO]-	634.36435	234.6
[M+CH3COO]-	648.38000	253.9
[M+Na-2H]-	610.34082	236.8
[M]+	589.36560	233.8
[M]-	589.36670	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.37343

242.6

[M+Na]+

612.35537

241.0

[M-H]-

588.35887

246.3

[M+NH4]+

607.39997

240.5

[M+K]+

628.32931

237.1

[M+H-H2O]+

572.36341

228.2

[M+HCOO]-

634.36435

234.6

[M+CH3COO]-

648.38000

253.9

[M+Na-2H]-

610.34082

236.8

[M]+

589.36560

233.8

[M]-

589.36670

233.8

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

Chembl454253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe