PubChemLite - (s)-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2s)-1-(4-pyridylmethyl)-2-piperidyl]methanol (C23H21F6N3O)

Structural Information

Molecular Formula

SMILES

C1CCN([C@@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O)CC4=CC=NC=C4

InChI

InChI=1S/C23H21F6N3O/c24-22(25,26)17-5-3-4-15-16(12-19(23(27,28)29)31-20(15)17)21(33)18-6-1-2-11-32(18)13-14-7-9-30-10-8-14/h3-5,7-10,12,18,21,33H,1-2,6,11,13H2/t18-,21-/m0/s1

InChIKey

HYBYWHBSWGJHEM-RXVVDRJESA-N

Compound name

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanol

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]+	470.16615	213.3
[M+Na]+	492.14809	219.6
[M-H]-	468.15159	209.9
[M+NH4]+	487.19269	216.8
[M+K]+	508.12203	210.5
[M+H-H2O]+	452.15613	196.5
[M+HCOO]-	514.15707	214.8
[M+CH3COO]-	528.17272	232.2
[M+Na-2H]-	490.13354	212.5
[M]+	469.15832	201.5
[M]-	469.15942	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.16615

213.3

[M+Na]+

492.14809

219.6

[M-H]-

468.15159

209.9

[M+NH4]+

487.19269

216.8

[M+K]+

508.12203

210.5

[M+H-H2O]+

452.15613

196.5

[M+HCOO]-

514.15707

214.8

[M+CH3COO]-

528.17272

232.2

[M+Na-2H]-

490.13354

212.5

[M]+

469.15832

201.5

[M]-

469.15942

201.5

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

(s)-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2s)-1-(4-pyridylmethyl)-2-piperidyl]methanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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