CID 13371146

92957-22-7

Structural Information

Molecular Formula

C₂₂H₂₉NO₃

SMILES

CN1CCC(CC1)OC(=O)C(C#CC2=CC=CC=C2)(C3CCCCC3)O

InChI

InChI=1S/C22H29NO3/c1-23-16-13-20(14-17-23)26-21(24)22(25,19-10-6-3-7-11-19)15-12-18-8-4-2-5-9-18/h2,4-5,8-9,19-20,25H,3,6-7,10-11,13-14,16-17H2,1H3

InChIKey

AOSZLPBAHHVHGN-UHFFFAOYSA-N

Compound name

(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-4-phenylbut-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 355.21475 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

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]+	356.222026	190.0
[M+Na]+	378.203968	193.1
[M-H]-	354.207474	191.7
[M+NH4]+	373.248573	198.0
[M+K]+	394.177908	185.3
[M+H-H2O]+	338.212010	174.7
[M+HCOO]-	400.212951	195.1
[M+CH3COO]-	414.228601	213.6
[M+Na-2H]-	376.189416	187.9
[M]+	355.21420142	176.3
[M]-	355.21529858	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe