PubChemLite - Chembl58441 (C30H33Cl2N3O)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C(=O)C2=C(C=CC=C2Cl)Cl)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H33Cl2N3O/c1-30(17-21-33(22-18-30)29(36)28-26(31)13-8-14-27(28)32)34-19-15-25(16-20-34)35(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,25H,15-22H2,1H3

InChIKey

UWQOQINSXNYULS-UHFFFAOYSA-N

Compound name

(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

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]+	522.20738	226.9
[M+Na]+	544.18932	228.8
[M-H]-	520.19282	236.9
[M+NH4]+	539.23392	231.6
[M+K]+	560.16326	220.9
[M+H-H2O]+	504.19736	211.8
[M+HCOO]-	566.19830	229.2
[M+CH3COO]-	580.21395	230.9
[M+Na-2H]-	542.17477	222.9
[M]+	521.19955	222.2
[M]-	521.20065	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.20738

226.9

[M+Na]+

544.18932

228.8

[M-H]-

520.19282

236.9

[M+NH4]+

539.23392

231.6

[M+K]+

560.16326

220.9

[M+H-H2O]+

504.19736

211.8

[M+HCOO]-

566.19830

229.2

[M+CH3COO]-

580.21395

230.9

[M+Na-2H]-

542.17477

222.9

[M]+

521.19955

222.2

[M]-

521.20065

222.2

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

Chembl58441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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