PubChemLite - Chembl317908 (C31H45N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H45N3O/c35-31(15-7-10-26-13-18-32-19-14-26)16-20-33(21-17-31)23-29-24-34(22-27-8-3-1-4-9-27)25-30(29)28-11-5-2-6-12-28/h2,5-6,11-14,18-19,27,29-30,35H,1,3-4,7-10,15-17,20-25H2/t29-,30+/m0/s1

InChIKey

KEFFMDUPEITWQA-XZWHSSHBSA-N

Compound name

1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-(3-pyridin-4-ylpropyl)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]+	476.36354	222.8
[M+Na]+	498.34548	220.3
[M-H]-	474.34898	229.1
[M+NH4]+	493.39008	227.2
[M+K]+	514.31942	212.1
[M+H-H2O]+	458.35352	207.4
[M+HCOO]-	520.35446	228.8
[M+CH3COO]-	534.37011	225.2
[M+Na-2H]-	496.33093	215.6
[M]+	475.35571	211.0
[M]-	475.35681	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.36354

222.8

[M+Na]+

498.34548

220.3

[M-H]-

474.34898

229.1

[M+NH4]+

493.39008

227.2

[M+K]+

514.31942

212.1

[M+H-H2O]+

458.35352

207.4

[M+HCOO]-

520.35446

228.8

[M+CH3COO]-

534.37011

225.2

[M+Na-2H]-

496.33093

215.6

[M]+

475.35571

211.0

[M]-

475.35681

211.0

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

Chembl317908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe