PubChemLite - Chembl321267 (C32H46N2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)CCCC5=CC=CC=C5

InChI

InChI=1S/C32H46N2/c1-4-11-27(12-5-1)15-10-16-28-19-21-33(22-20-28)24-31-25-34(23-29-13-6-2-7-14-29)26-32(31)30-17-8-3-9-18-30/h1,3-5,8-9,11-12,17-18,28-29,31-32H,2,6-7,10,13-16,19-26H2/t31-,32+/m0/s1

InChIKey

JWSRHFLPBLYQPA-AJQTZOPKSA-N

Compound name

1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine

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]+	459.37338	220.2
[M+Na]+	481.35532	216.8
[M-H]-	457.35882	228.4
[M+NH4]+	476.39992	225.3
[M+K]+	497.32926	208.2
[M+H-H2O]+	441.36336	205.3
[M+HCOO]-	503.36430	228.4
[M+CH3COO]-	517.37995	223.2
[M+Na-2H]-	479.34077	211.6
[M]+	458.36555	208.1
[M]-	458.36665	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.37338

220.2

[M+Na]+

481.35532

216.8

[M-H]-

457.35882

228.4

[M+NH4]+

476.39992

225.3

[M+K]+

497.32926

208.2

[M+H-H2O]+

441.36336

205.3

[M+HCOO]-

503.36430

228.4

[M+CH3COO]-

517.37995

223.2

[M+Na-2H]-

479.34077

211.6

[M]+

458.36555

208.1

[M]-

458.36665

208.1

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

Chembl321267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe