PubChemLite - Chembl215478 (C28H34FN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CC(CC2=O)C(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=C(C=C5)F

InChI

InChI=1S/C28H34FN3O2/c29-24-13-11-22(12-14-24)27(21-7-3-1-4-8-21)30-15-17-31(18-16-30)28(34)23-19-26(33)32(20-23)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25,27H,2,5-6,9-10,15-20H2

InChIKey

NGRAPHDQXMLRBS-UHFFFAOYSA-N

Compound name

1-cyclohexyl-4-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]pyrrolidin-2-one

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]+	464.27080	215.6
[M+Na]+	486.25274	214.5
[M-H]-	462.25624	222.8
[M+NH4]+	481.29734	219.0
[M+K]+	502.22668	207.5
[M+H-H2O]+	446.26078	200.4
[M+HCOO]-	508.26172	221.5
[M+CH3COO]-	522.27737	218.9
[M+Na-2H]-	484.23819	206.1
[M]+	463.26297	202.7
[M]-	463.26407	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.27080

215.6

[M+Na]+

486.25274

214.5

[M-H]-

462.25624

222.8

[M+NH4]+

481.29734

219.0

[M+K]+

502.22668

207.5

[M+H-H2O]+

446.26078

200.4

[M+HCOO]-

508.26172

221.5

[M+CH3COO]-

522.27737

218.9

[M+Na-2H]-

484.23819

206.1

[M]+

463.26297

202.7

[M]-

463.26407

202.7

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

Chembl215478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe