PubChemLite - Chembl479627 (C27H45N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H45N5O3S/c1-6-7-8-23-19-32(36(5,34)35)18-13-27(23)11-16-31(17-12-27)26(4)9-14-30(15-10-26)25(33)24-21(2)28-20-29-22(24)3/h20,23H,6-19H2,1-5H3

InChIKey

PPDOJLDYDRQHCV-UHFFFAOYSA-N

Compound name

[4-(5-butyl-3-methylsulfonyl-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]+	520.33162	227.2
[M+Na]+	542.31356	229.1
[M-H]-	518.31706	229.1
[M+NH4]+	537.35816	230.4
[M+K]+	558.28750	223.8
[M+H-H2O]+	502.32160	215.0
[M+HCOO]-	564.32254	224.1
[M+CH3COO]-	578.33819	242.7
[M+Na-2H]-	540.29901	223.3
[M]+	519.32379	222.1
[M]-	519.32489	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.33162

227.2

[M+Na]+

542.31356

229.1

[M-H]-

518.31706

229.1

[M+NH4]+

537.35816

230.4

[M+K]+

558.28750

223.8

[M+H-H2O]+

502.32160

215.0

[M+HCOO]-

564.32254

224.1

[M+CH3COO]-

578.33819

242.7

[M+Na-2H]-

540.29901

223.3

[M]+

519.32379

222.1

[M]-

519.32489

222.1

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

Chembl479627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe