PubChemLite - Ropitoin hydrochloride (C30H33N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)

InChIKey

QAKVGHCHHKKDBQ-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-5-phenyl-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]+	484.25948	223.1
[M+Na]+	506.24142	237.1
[M+NH4]+	501.28602	230.1
[M+K]+	522.21536	227.7
[M-H]-	482.24492	230.5
[M+Na-2H]-	504.22687	233.1
[M]+	483.25165	227.3
[M]-	483.25275	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.25948

223.1

[M+Na]+

506.24142

237.1

[M+NH4]+

501.28602

230.1

[M+K]+

522.21536

227.7

[M-H]-

482.24492

230.5

[M+Na-2H]-

504.22687

233.1

[M]+

483.25165

227.3

[M]-

483.25275

227.3

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

Ropitoin hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe