PubChemLite - Chembl108009 (C32H36ClN3O2)

Structural Information

Molecular Formula

SMILES

CN1[C@@H](C(=O)N(C1=O)CC(CCN2CCC(CC2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl)CC5=CC=CC=C5

InChI

InChI=1S/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3/t28?,30-/m1/s1

InChIKey

YOVCSQXIWUBABU-FUJFQHJFSA-N

Compound name

(5R)-5-benzyl-3-[2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-1-methylimidazolidine-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]+	530.25691	234.9
[M+Na]+	552.23885	237.7
[M-H]-	528.24235	244.2
[M+NH4]+	547.28345	237.3
[M+K]+	568.21279	228.2
[M+H-H2O]+	512.24689	219.9
[M+HCOO]-	574.24783	240.9
[M+CH3COO]-	588.26348	238.9
[M+Na-2H]-	550.22430	226.0
[M]+	529.24908	232.2
[M]-	529.25018	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.25691

234.9

[M+Na]+

552.23885

237.7

[M-H]-

528.24235

244.2

[M+NH4]+

547.28345

237.3

[M+K]+

568.21279

228.2

[M+H-H2O]+

512.24689

219.9

[M+HCOO]-

574.24783

240.9

[M+CH3COO]-

588.26348

238.9

[M+Na-2H]-

550.22430

226.0

[M]+

529.24908

232.2

[M]-

529.25018

232.2

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

Chembl108009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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