PubChemLite - Tr 3001 (C31H35N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=C(C=C5)C

InChI

InChI=1S/C31H35N3O2/c1-23-9-13-27(14-10-23)31(28-15-11-24(2)12-16-28)29(35)34(30(36)32-31)20-6-19-33-21-17-26(18-22-33)25-7-4-3-5-8-25/h3-5,7-16,26H,6,17-22H2,1-2H3,(H,32,36)

InChIKey

IBYJFPGMMITMLN-UHFFFAOYSA-N

Compound name

5,5-bis(4-methylphenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione

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]+	482.28020	223.6
[M+Na]+	504.26214	227.3
[M-H]-	480.26564	232.6
[M+NH4]+	499.30674	228.7
[M+K]+	520.23608	218.2
[M+H-H2O]+	464.27018	209.2
[M+HCOO]-	526.27112	234.3
[M+CH3COO]-	540.28677	228.6
[M+Na-2H]-	502.24759	217.6
[M]+	481.27237	217.4
[M]-	481.27347	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.28020

223.6

[M+Na]+

504.26214

227.3

[M-H]-

480.26564

232.6

[M+NH4]+

499.30674

228.7

[M+K]+

520.23608

218.2

[M+H-H2O]+

464.27018

209.2

[M+HCOO]-

526.27112

234.3

[M+CH3COO]-

540.28677

228.6

[M+Na-2H]-

502.24759

217.6

[M]+

481.27237

217.4

[M]-

481.27347

217.4

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

Tr 3001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe