PubChemLite - Chembl59285 (C32H39N3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)NC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H39N3O/c1-24-8-7-9-25(2)30(24)31(36)34-22-18-32(3,19-23-34)35-20-16-29(17-21-35)33-28-14-12-27(13-15-28)26-10-5-4-6-11-26/h4-15,29,33H,16-23H2,1-3H3

InChIKey

YRVUHYDIBCBIRY-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-methyl-4-[4-(4-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]+	482.31661	224.8
[M+Na]+	504.29855	225.5
[M-H]-	480.30205	234.8
[M+NH4]+	499.34315	229.3
[M+K]+	520.27249	217.8
[M+H-H2O]+	464.30659	209.4
[M+HCOO]-	526.30753	235.2
[M+CH3COO]-	540.32318	228.9
[M+Na-2H]-	502.28400	220.9
[M]+	481.30878	215.4
[M]-	481.30988	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.31661

224.8

[M+Na]+

504.29855

225.5

[M-H]-

480.30205

234.8

[M+NH4]+

499.34315

229.3

[M+K]+

520.27249

217.8

[M+H-H2O]+

464.30659

209.4

[M+HCOO]-

526.30753

235.2

[M+CH3COO]-

540.32318

228.9

[M+Na-2H]-

502.28400

220.9

[M]+

481.30878

215.4

[M]-

481.30988

215.4

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

Chembl59285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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