PubChemLite - Chembl317476 (C28H35F3N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H35F3N2O2/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)35-28(29,30)31/h4-10,23H,11-19H2,1-3H3

InChIKey

XRUMZMCHUHDEQQ-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)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]+	489.27236	224.0
[M+Na]+	511.25430	226.9
[M-H]-	487.25780	227.9
[M+NH4]+	506.29890	229.5
[M+K]+	527.22824	220.3
[M+H-H2O]+	471.26234	208.6
[M+HCOO]-	533.26328	229.2
[M+CH3COO]-	547.27893	239.4
[M+Na-2H]-	509.23975	218.6
[M]+	488.26453	214.7
[M]-	488.26563	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.27236

224.0

[M+Na]+

511.25430

226.9

[M-H]-

487.25780

227.9

[M+NH4]+

506.29890

229.5

[M+K]+

527.22824

220.3

[M+H-H2O]+

471.26234

208.6

[M+HCOO]-

533.26328

229.2

[M+CH3COO]-

547.27893

239.4

[M+Na-2H]-

509.23975

218.6

[M]+

488.26453

214.7

[M]-

488.26563

214.7

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

Chembl317476

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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