PubChemLite - Chembl107092 (C28H35F3N2O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C28H35F3N2O/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)28(29,30)31/h4-10,23H,11-19H2,1-3H3

InChIKey

GZYLUVFSBIJQAU-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]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]+	473.27742	220.9
[M+Na]+	495.25936	224.0
[M-H]-	471.26286	224.8
[M+NH4]+	490.30396	227.1
[M+K]+	511.23330	216.6
[M+H-H2O]+	455.26740	205.6
[M+HCOO]-	517.26834	225.9
[M+CH3COO]-	531.28399	237.3
[M+Na-2H]-	493.24481	215.3
[M]+	472.26959	210.1
[M]-	472.27069	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.27742

220.9

[M+Na]+

495.25936

224.0

[M-H]-

471.26286

224.8

[M+NH4]+

490.30396

227.1

[M+K]+

511.23330

216.6

[M+H-H2O]+

455.26740

205.6

[M+HCOO]-

517.26834

225.9

[M+CH3COO]-

531.28399

237.3

[M+Na-2H]-

493.24481

215.3

[M]+

472.26959

210.1

[M]-

472.27069

210.1

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

Chembl107092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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