PubChemLite - Chembl377026 (C30H38Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C(=O)N)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C30H38Cl2N4O3/c1-21(37)35-17-11-25(12-18-35)30(39)36(26-7-8-27(31)28(32)20-26)14-2-13-34-15-9-23(10-16-34)19-22-3-5-24(6-4-22)29(33)38/h3-8,20,23,25H,2,9-19H2,1H3,(H2,33,38)

InChIKey

QZEGJCQISZVRDI-UHFFFAOYSA-N

Compound name

1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide

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]+	573.23938	236.5
[M+Na]+	595.22132	236.2
[M-H]-	571.22482	243.6
[M+NH4]+	590.26592	237.6
[M+K]+	611.19526	229.8
[M+H-H2O]+	555.22936	224.3
[M+HCOO]-	617.23030	237.5
[M+CH3COO]-	631.24595	259.4
[M+Na-2H]-	593.20677	227.7
[M]+	572.23155	233.9
[M]-	572.23265	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.23938

236.5

[M+Na]+

595.22132

236.2

[M-H]-

571.22482

243.6

[M+NH4]+

590.26592

237.6

[M+K]+

611.19526

229.8

[M+H-H2O]+

555.22936

224.3

[M+HCOO]-

617.23030

237.5

[M+CH3COO]-

631.24595

259.4

[M+Na-2H]-

593.20677

227.7

[M]+

572.23155

233.9

[M]-

572.23265

233.9

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

Chembl377026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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