PubChemLite - Chembl321589 (C34H38N4O2)

Structural Information

Molecular Formula

SMILES

CC(CCN1CCC(CC1)C2=CC=CC=C2)(CN3C(=O)[C@H](NC3=O)CC4=CNC5=CC=CC=C54)C6=CC=CC=C6

InChI

InChI=1S/C34H38N4O2/c1-34(28-12-6-3-7-13-28,18-21-37-19-16-26(17-20-37)25-10-4-2-5-11-25)24-38-32(39)31(36-33(38)40)22-27-23-35-30-15-9-8-14-29(27)30/h2-15,23,26,31,35H,16-22,24H2,1H3,(H,36,40)/t31-,34?/m1/s1

InChIKey

LWFLTINWCAMLGU-WXHLIJILSA-N

Compound name

(5R)-5-(1H-indol-3-ylmethyl)-3-[2-methyl-2-phenyl-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]+	535.30678	232.4
[M+Na]+	557.28872	234.3
[M-H]-	533.29222	240.1
[M+NH4]+	552.33332	233.8
[M+K]+	573.26266	224.2
[M+H-H2O]+	517.29676	219.0
[M+HCOO]-	579.29770	239.5
[M+CH3COO]-	593.31335	235.5
[M+Na-2H]-	555.27417	226.1
[M]+	534.29895	225.9
[M]-	534.30005	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.30678

232.4

[M+Na]+

557.28872

234.3

[M-H]-

533.29222

240.1

[M+NH4]+

552.33332

233.8

[M+K]+

573.26266

224.2

[M+H-H2O]+

517.29676

219.0

[M+HCOO]-

579.29770

239.5

[M+CH3COO]-

593.31335

235.5

[M+Na-2H]-

555.27417

226.1

[M]+

534.29895

225.9

[M]-

534.30005

225.9

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

Chembl321589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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