PubChemLite - Chembl317710 (C32H46N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H46N2O/c35-32(18-10-15-27-11-4-1-5-12-27)19-21-33(22-20-32)24-30-25-34(23-28-13-6-2-7-14-28)26-31(30)29-16-8-3-9-17-29/h1,3-5,8-9,11-12,16-17,28,30-31,35H,2,6-7,10,13-15,18-26H2/t30-,31+/m0/s1

InChIKey

VSVCTEVBQPUVMW-IOWSJCHKSA-N

Compound name

1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-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]+	475.36830	223.5
[M+Na]+	497.35024	220.7
[M-H]-	473.35374	231.0
[M+NH4]+	492.39484	229.4
[M+K]+	513.32418	212.4
[M+H-H2O]+	457.35828	209.0
[M+HCOO]-	519.35922	230.5
[M+CH3COO]-	533.37487	226.2
[M+Na-2H]-	495.33569	215.7
[M]+	474.36047	211.5
[M]-	474.36157	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.36830

223.5

[M+Na]+

497.35024

220.7

[M-H]-

473.35374

231.0

[M+NH4]+

492.39484

229.4

[M+K]+

513.32418

212.4

[M+H-H2O]+

457.35828

209.0

[M+HCOO]-

519.35922

230.5

[M+CH3COO]-

533.37487

226.2

[M+Na-2H]-

495.33569

215.7

[M]+

474.36047

211.5

[M]-

474.36157

211.5

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

Chembl317710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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