PubChemLite - Chembl107076 (C34H37ClN4O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C[C@@H]3C(=O)N(C(=O)N3)CC(CCN4CCC(CC4)C5=CC=CC=C5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C34H37ClN4O2/c1-37-22-28(30-12-5-6-13-32(30)37)21-31-33(40)39(34(41)36-31)23-27(26-10-7-11-29(35)20-26)16-19-38-17-14-25(15-18-38)24-8-3-2-4-9-24/h2-13,20,22,25,27,31H,14-19,21,23H2,1H3,(H,36,41)/t27?,31-/m1/s1

InChIKey

RKIZPVZFHNYEJF-SLJLDQLWSA-N

Compound name

(5R)-3-[2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-5-[(1-methylindol-3-yl)methyl]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]+	569.26778	242.2
[M+Na]+	591.24972	246.3
[M-H]-	567.25322	251.1
[M+NH4]+	586.29432	244.1
[M+K]+	607.22366	235.7
[M+H-H2O]+	551.25776	227.8
[M+HCOO]-	613.25870	246.6
[M+CH3COO]-	627.27435	245.6
[M+Na-2H]-	589.23517	231.7
[M]+	568.25995	240.4
[M]-	568.26105	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.26778

242.2

[M+Na]+

591.24972

246.3

[M-H]-

567.25322

251.1

[M+NH4]+

586.29432

244.1

[M+K]+

607.22366

235.7

[M+H-H2O]+

551.25776

227.8

[M+HCOO]-

613.25870

246.6

[M+CH3COO]-

627.27435

245.6

[M+Na-2H]-

589.23517

231.7

[M]+

568.25995

240.4

[M]-

568.26105

240.4

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

Chembl107076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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