PubChemLite - Chembl105986 (C32H48N2O)

Structural Information

Molecular Formula

SMILES

CN(CC1CCCCC1)CC(CCN2CCC(CC2)(CCCC3=CC=CC=C3)O)C4=CC=CC=C4

InChI

InChI=1S/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3

InChIKey

VCBMVUPAVJTUCJ-UHFFFAOYSA-N

Compound name

1-[4-[cyclohexylmethyl(methyl)amino]-3-phenylbutyl]-4-(3-phenylpropyl)piperidin-4-ol

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]+	477.38396	224.2
[M+Na]+	499.36590	219.3
[M-H]-	475.36940	230.5
[M+NH4]+	494.41050	229.8
[M+K]+	515.33984	213.2
[M+H-H2O]+	459.37394	210.4
[M+HCOO]-	521.37488	233.9
[M+CH3COO]-	535.39053	240.8
[M+Na-2H]-	497.35135	219.8
[M]+	476.37613	215.5
[M]-	476.37723	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.38396

224.2

[M+Na]+

499.36590

219.3

[M-H]-

475.36940

230.5

[M+NH4]+

494.41050

229.8

[M+K]+

515.33984

213.2

[M+H-H2O]+

459.37394

210.4

[M+HCOO]-

521.37488

233.9

[M+CH3COO]-

535.39053

240.8

[M+Na-2H]-

497.35135

219.8

[M]+

476.37613

215.5

[M]-

476.37723

215.5

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

Chembl105986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe