PubChemLite - Chembl325358 (C32H48N2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H48N2/c1-33(26-30-14-7-3-8-15-30)27-32(31-18-9-4-10-19-31)22-25-34-23-20-29(21-24-34)17-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,18-19,29-30,32H,3,7-8,11,14-17,20-27H2,1H3

InChIKey

RMJKBCQACIGDBG-UHFFFAOYSA-N

Compound name

N-(cyclohexylmethyl)-N-methyl-2-phenyl-4-[4-(3-phenylpropyl)piperidin-1-yl]butan-1-amine

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]+	461.38902	220.7
[M+Na]+	483.37096	215.2
[M-H]-	459.37446	227.9
[M+NH4]+	478.41556	225.6
[M+K]+	499.34490	208.7
[M+H-H2O]+	443.37900	206.5
[M+HCOO]-	505.37994	231.6
[M+CH3COO]-	519.39559	241.6
[M+Na-2H]-	481.35641	215.6
[M]+	460.38119	212.1
[M]-	460.38229	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.38902

220.7

[M+Na]+

483.37096

215.2

[M-H]-

459.37446

227.9

[M+NH4]+

478.41556

225.6

[M+K]+

499.34490

208.7

[M+H-H2O]+

443.37900

206.5

[M+HCOO]-

505.37994

231.6

[M+CH3COO]-

519.39559

241.6

[M+Na-2H]-

481.35641

215.6

[M]+

460.38119

212.1

[M]-

460.38229

212.1

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

Chembl325358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe