PubChemLite - Chembl104697 (C38H40ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)CCC(CN3C(=O)[C@H](N(C3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2/t34?,36-/m1/s1

InChIKey

MRCJEQKYMFKMPT-RFSJIHGVSA-N

Compound name

(5R)-1,5-dibenzyl-3-[2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]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]+	606.28818	253.4
[M+Na]+	628.27012	254.3
[M-H]-	604.27362	264.5
[M+NH4]+	623.31472	251.6
[M+K]+	644.24406	243.6
[M+H-H2O]+	588.27816	236.1
[M+HCOO]-	650.27910	258.0
[M+CH3COO]-	664.29475	255.3
[M+Na-2H]-	626.25557	243.4
[M]+	605.28035	249.5
[M]-	605.28145	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.28818

253.4

[M+Na]+

628.27012

254.3

[M-H]-

604.27362

264.5

[M+NH4]+

623.31472

251.6

[M+K]+

644.24406

243.6

[M+H-H2O]+

588.27816

236.1

[M+HCOO]-

650.27910

258.0

[M+CH3COO]-

664.29475

255.3

[M+Na-2H]-

626.25557

243.4

[M]+

605.28035

249.5

[M]-

605.28145

249.5

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

Chembl104697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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