PubChemLite - Chembl336703 (C35H44N4O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)N(CC5=CC=CC=C5)C6=CC=CC=N6

InChI

InChI=1S/C35H44N4O/c40-35(30-16-8-3-9-17-30)38-26-31(33(27-38)29-14-6-2-7-15-29)25-37-22-19-32(20-23-37)39(34-18-10-11-21-36-34)24-28-12-4-1-5-13-28/h1-2,4-7,10-15,18,21,30-33H,3,8-9,16-17,19-20,22-27H2/t31-,33+/m0/s1

InChIKey

ACMSANXIVMQTEW-CQTOTRCISA-N

Compound name

[(3S,4S)-3-[[4-[benzyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-cyclohexylmethanone

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]+	537.35878	231.5
[M+Na]+	559.34072	226.6
[M-H]-	535.34422	242.4
[M+NH4]+	554.38532	231.1
[M+K]+	575.31466	219.0
[M+H-H2O]+	519.34876	214.3
[M+HCOO]-	581.34970	239.0
[M+CH3COO]-	595.36535	233.0
[M+Na-2H]-	557.32617	223.3
[M]+	536.35095	218.8
[M]-	536.35205	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.35878

231.5

[M+Na]+

559.34072

226.6

[M-H]-

535.34422

242.4

[M+NH4]+

554.38532

231.1

[M+K]+

575.31466

219.0

[M+H-H2O]+

519.34876

214.3

[M+HCOO]-

581.34970

239.0

[M+CH3COO]-

595.36535

233.0

[M+Na-2H]-

557.32617

223.3

[M]+

536.35095

218.8

[M]-

536.35205

218.8

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

Chembl336703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe