PubChemLite - [4-[11-butyl-9-(2,2,2-trifluoroethylsulfonyl)-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone (C28H44F3N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H44F3N5O3S/c1-5-6-7-23-18-36(40(38,39)19-28(29,30)31)17-12-27(23)10-15-35(16-11-27)26(4)8-13-34(14-9-26)25(37)24-21(2)32-20-33-22(24)3/h20,23H,5-19H2,1-4H3

InChIKey

CKECBSGFSRWSGC-UHFFFAOYSA-N

Compound name

[4-[5-butyl-3-(2,2,2-trifluoroethylsulfonyl)-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]+	588.31898	240.6
[M+Na]+	610.30092	242.5
[M-H]-	586.30442	238.4
[M+NH4]+	605.34552	240.9
[M+K]+	626.27486	236.4
[M+H-H2O]+	570.30896	226.3
[M+HCOO]-	632.30990	232.5
[M+CH3COO]-	646.32555	252.6
[M+Na-2H]-	608.28637	236.2
[M]+	587.31115	232.3
[M]-	587.31225	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.31898

240.6

[M+Na]+

610.30092

242.5

[M-H]-

586.30442

238.4

[M+NH4]+

605.34552

240.9

[M+K]+

626.27486

236.4

[M+H-H2O]+

570.30896

226.3

[M+HCOO]-

632.30990

232.5

[M+CH3COO]-

646.32555

252.6

[M+Na-2H]-

608.28637

236.2

[M]+

587.31115

232.3

[M]-

587.31225

232.3

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

[4-[11-butyl-9-(2,2,2-trifluoroethylsulfonyl)-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe