PubChemLite - Chembl217879 (C29H37N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(C2=CC=CC=C2)N3CCN(CC3)C(=O)C4CC(=O)N(C4)C5CCCCC5

InChI

InChI=1S/C29H37N3O2/c1-22-12-14-24(15-13-22)28(23-8-4-2-5-9-23)30-16-18-31(19-17-30)29(34)25-20-27(33)32(21-25)26-10-6-3-7-11-26/h2,4-5,8-9,12-15,25-26,28H,3,6-7,10-11,16-21H2,1H3

InChIKey

HHLSFUCGVNZAES-UHFFFAOYSA-N

Compound name

1-cyclohexyl-4-[4-[(4-methylphenyl)-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]+	460.29585	216.1
[M+Na]+	482.27779	214.6
[M-H]-	458.28129	224.6
[M+NH4]+	477.32239	219.8
[M+K]+	498.25173	207.9
[M+H-H2O]+	442.28583	201.9
[M+HCOO]-	504.28677	222.8
[M+CH3COO]-	518.30242	219.7
[M+Na-2H]-	480.26324	206.9
[M]+	459.28802	204.5
[M]-	459.28912	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.29585

216.1

[M+Na]+

482.27779

214.6

[M-H]-

458.28129

224.6

[M+NH4]+

477.32239

219.8

[M+K]+

498.25173

207.9

[M+H-H2O]+

442.28583

201.9

[M+HCOO]-

504.28677

222.8

[M+CH3COO]-

518.30242

219.7

[M+Na-2H]-

480.26324

206.9

[M]+

459.28802

204.5

[M]-

459.28912

204.5

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

Chembl217879

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe