PubChemLite - Chembl448610 (C32H47N5O3S)

Structural Information

Molecular Formula

SMILES

CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C32H47N5O3S/c1-5-6-10-27-23-37(41(39,40)28-11-8-7-9-12-28)22-17-32(27)15-20-36(21-16-32)31(4)13-18-35(19-14-31)30(38)29-25(2)33-24-34-26(29)3/h7-9,11-12,24,27H,5-6,10,13-23H2,1-4H3

InChIKey

JWEYWQITSUWJQD-UHFFFAOYSA-N

Compound name

[4-[3-(benzenesulfonyl)-5-butyl-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]+	582.34725	242.2
[M+Na]+	604.32919	242.9
[M-H]-	580.33269	246.3
[M+NH4]+	599.37379	241.8
[M+K]+	620.30313	236.4
[M+H-H2O]+	564.33723	227.3
[M+HCOO]-	626.33817	238.5
[M+CH3COO]-	640.35382	243.0
[M+Na-2H]-	602.31464	238.1
[M]+	581.33942	235.6
[M]-	581.34052	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.34725

242.2

[M+Na]+

604.32919

242.9

[M-H]-

580.33269

246.3

[M+NH4]+

599.37379

241.8

[M+K]+

620.30313

236.4

[M+H-H2O]+

564.33723

227.3

[M+HCOO]-

626.33817

238.5

[M+CH3COO]-

640.35382

243.0

[M+Na-2H]-

602.31464

238.1

[M]+

581.33942

235.6

[M]-

581.34052

235.6

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

Chembl448610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe