PubChemLite - Schembl4773696 (C30H39ClFN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C(=O)C4CCN(CC4)C(=O)C)Cl

InChI

InChI=1S/C30H39ClFN3O2/c1-22-4-9-28(21-29(22)31)35(30(37)26-12-18-34(19-13-26)23(2)36)15-3-14-33-16-10-25(11-17-33)20-24-5-7-27(32)8-6-24/h4-9,21,25-26H,3,10-20H2,1-2H3

InChIKey

GRMZJTSNAQZUHW-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]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]+	528.27878	232.2
[M+Na]+	550.26072	232.4
[M-H]-	526.26422	238.9
[M+NH4]+	545.30532	235.0
[M+K]+	566.23466	225.4
[M+H-H2O]+	510.26876	217.8
[M+HCOO]-	572.26970	236.7
[M+CH3COO]-	586.28535	251.6
[M+Na-2H]-	548.24617	223.7
[M]+	527.27095	227.8
[M]-	527.27205	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.27878

232.2

[M+Na]+

550.26072

232.4

[M-H]-

526.26422

238.9

[M+NH4]+

545.30532

235.0

[M+K]+

566.23466

225.4

[M+H-H2O]+

510.26876

217.8

[M+HCOO]-

572.26970

236.7

[M+CH3COO]-

586.28535

251.6

[M+Na-2H]-

548.24617

223.7

[M]+

527.27095

227.8

[M]-

527.27205

227.8

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

Schembl4773696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe