PubChemLite - Chembl327354 (C28H31N3O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CN=CC=C5

InChI

InChI=1S/C28H31N3O/c32-28(25-12-7-15-29-18-25)31-20-26(27(21-31)24-10-5-2-6-11-24)19-30-16-13-23(14-17-30)22-8-3-1-4-9-22/h1-12,15,18,23,26-27H,13-14,16-17,19-21H2/t26-,27+/m0/s1

InChIKey

CFLAMLZFZMSEKG-RRPNLBNLSA-N

Compound name

[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone

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]+	426.25398	206.9
[M+Na]+	448.23592	208.2
[M-H]-	424.23942	216.2
[M+NH4]+	443.28052	212.2
[M+K]+	464.20986	200.3
[M+H-H2O]+	408.24396	192.3
[M+HCOO]-	470.24490	218.7
[M+CH3COO]-	484.26055	212.4
[M+Na-2H]-	446.22137	202.7
[M]+	425.24615	198.5
[M]-	425.24725	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.25398

206.9

[M+Na]+

448.23592

208.2

[M-H]-

424.23942

216.2

[M+NH4]+

443.28052

212.2

[M+K]+

464.20986

200.3

[M+H-H2O]+

408.24396

192.3

[M+HCOO]-

470.24490

218.7

[M+CH3COO]-

484.26055

212.4

[M+Na-2H]-

446.22137

202.7

[M]+

425.24615

198.5

[M]-

425.24725

198.5

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

Chembl327354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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