PubChemLite - Chembl205851 (C28H35Cl2FN4O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)NC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H35Cl2FN4O2/c1-20(36)34-17-9-21(10-18-34)28(37)35(25-7-8-26(29)27(30)19-25)14-2-13-33-15-11-24(12-16-33)32-23-5-3-22(31)4-6-23/h3-8,19,21,24,32H,2,9-18H2,1H3

InChIKey

AQKXSWOKSKKJQI-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]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]+	549.21938	230.9
[M+Na]+	571.20132	231.7
[M-H]-	547.20482	237.2
[M+NH4]+	566.24592	233.3
[M+K]+	587.17526	224.5
[M+H-H2O]+	531.20936	217.4
[M+HCOO]-	593.21030	232.5
[M+CH3COO]-	607.22595	254.3
[M+Na-2H]-	569.18677	223.9
[M]+	548.21155	227.3
[M]-	548.21265	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.21938

230.9

[M+Na]+

571.20132

231.7

[M-H]-

547.20482

237.2

[M+NH4]+

566.24592

233.3

[M+K]+

587.17526

224.5

[M+H-H2O]+

531.20936

217.4

[M+HCOO]-

593.21030

232.5

[M+CH3COO]-

607.22595

254.3

[M+Na-2H]-

569.18677

223.9

[M]+

548.21155

227.3

[M]-

548.21265

227.3

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

Chembl205851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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