PubChemLite - Chembl58897 (C27H34F3N3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)NC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C27H34F3N3O/c1-19-5-4-6-20(2)24(19)25(34)32-17-13-26(3,14-18-32)33-15-11-23(12-16-33)31-22-9-7-21(8-10-22)27(28,29)30/h4-10,23,31H,11-18H2,1-3H3

InChIKey

ZWHIPXXJCJBHBG-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]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]+	474.27268	219.5
[M+Na]+	496.25462	222.2
[M-H]-	472.25812	223.5
[M+NH4]+	491.29922	225.4
[M+K]+	512.22856	215.1
[M+H-H2O]+	456.26266	204.4
[M+HCOO]-	518.26360	226.0
[M+CH3COO]-	532.27925	239.5
[M+Na-2H]-	494.24007	215.3
[M]+	473.26485	208.0
[M]-	473.26595	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.27268

219.5

[M+Na]+

496.25462

222.2

[M-H]-

472.25812

223.5

[M+NH4]+

491.29922

225.4

[M+K]+

512.22856

215.1

[M+H-H2O]+

456.26266

204.4

[M+HCOO]-

518.26360

226.0

[M+CH3COO]-

532.27925

239.5

[M+Na-2H]-

494.24007

215.3

[M]+

473.26485

208.0

[M]-

473.26595

208.0

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

Chembl58897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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