PubChemLite - Chembl465106 (C29H41N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=N1)C)C(=O)N2CCC(CC2)(C)N3CCC4(CC3)CCN(CC4C5=CC=CC=C5)S(=O)(=O)C

InChI

InChI=1S/C29H41N5O3S/c1-22-26(23(2)31-21-30-22)27(35)32-15-10-28(3,11-16-32)33-17-12-29(13-18-33)14-19-34(38(4,36)37)20-25(29)24-8-6-5-7-9-24/h5-9,21,25H,10-20H2,1-4H3

InChIKey

MEQWCAXCDAYHEV-UHFFFAOYSA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-(3-methylsulfonyl-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)piperidin-1-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]+	540.30028	231.8
[M+Na]+	562.28222	234.1
[M-H]-	538.28572	236.7
[M+NH4]+	557.32682	233.3
[M+K]+	578.25616	227.9
[M+H-H2O]+	522.29026	217.4
[M+HCOO]-	584.29120	229.2
[M+CH3COO]-	598.30685	233.9
[M+Na-2H]-	560.26767	228.9
[M]+	539.29245	224.4
[M]-	539.29355	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.30028

231.8

[M+Na]+

562.28222

234.1

[M-H]-

538.28572

236.7

[M+NH4]+

557.32682

233.3

[M+K]+

578.25616

227.9

[M+H-H2O]+

522.29026

217.4

[M+HCOO]-

584.29120

229.2

[M+CH3COO]-

598.30685

233.9

[M+Na-2H]-

560.26767

228.9

[M]+

539.29245

224.4

[M]-

539.29355

224.4

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

Chembl465106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe