PubChemLite - Chembl58387 (C31H38N4O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H38N4O/c1-24-14-19-32-25(2)29(24)30(36)33-22-17-31(3,18-23-33)34-20-15-28(16-21-34)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,19,28H,15-18,20-23H2,1-3H3

InChIKey

KFQMAIZBNWWGPO-UHFFFAOYSA-N

Compound name

(2,4-dimethylpyridin-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-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]+	483.31185	223.5
[M+Na]+	505.29379	223.7
[M-H]-	481.29729	233.2
[M+NH4]+	500.33839	226.7
[M+K]+	521.26773	217.1
[M+H-H2O]+	465.30183	207.0
[M+HCOO]-	527.30277	233.4
[M+CH3COO]-	541.31842	227.4
[M+Na-2H]-	503.27924	220.4
[M]+	482.30402	214.9
[M]-	482.30512	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31185

223.5

[M+Na]+

505.29379

223.7

[M-H]-

481.29729

233.2

[M+NH4]+

500.33839

226.7

[M+K]+

521.26773

217.1

[M+H-H2O]+

465.30183

207.0

[M+HCOO]-

527.30277

233.4

[M+CH3COO]-

541.31842

227.4

[M+Na-2H]-

503.27924

220.4

[M]+

482.30402

214.9

[M]-

482.30512

214.9

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

Chembl58387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe