PubChemLite - 101221-65-2 (C27H33F3N2O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1O)C2=CC=C(C=C2)C(=O)CCCN3CCC(CC3)(C4=CC(=CC=C4)C(F)(F)F)O

InChI

InChI=1S/C27H33F3N2O3/c28-27(29,30)22-4-1-3-21(19-22)26(35)12-17-31(18-13-26)14-2-5-25(34)20-6-8-23(9-7-20)32-15-10-24(33)11-16-32/h1,3-4,6-9,19,24,33,35H,2,5,10-18H2

InChIKey

ALZMYTGCGYGPQN-UHFFFAOYSA-N

Compound name

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one

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]+	491.25160	221.6
[M+Na]+	513.23354	222.9
[M-H]-	489.23704	222.6
[M+NH4]+	508.27814	225.1
[M+K]+	529.20748	215.7
[M+H-H2O]+	473.24158	206.9
[M+HCOO]-	535.24252	224.4
[M+CH3COO]-	549.25817	233.6
[M+Na-2H]-	511.21899	217.2
[M]+	490.24377	209.6
[M]-	490.24487	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.25160

221.6

[M+Na]+

513.23354

222.9

[M-H]-

489.23704

222.6

[M+NH4]+

508.27814

225.1

[M+K]+

529.20748

215.7

[M+H-H2O]+

473.24158

206.9

[M+HCOO]-

535.24252

224.4

[M+CH3COO]-

549.25817

233.6

[M+Na-2H]-

511.21899

217.2

[M]+

490.24377

209.6

[M]-

490.24487

209.6

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

101221-65-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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