CID 56513

92957-19-2

Structural Information

Molecular Formula

C₂₂H₂₃NO₃

SMILES

CN1CCC(CC1)OC(=O)C(C#CC2=CC=CC=C2)(C3=CC=CC=C3)O

InChI

InChI=1S/C22H23NO3/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/h2-11,20,25H,13-14,16-17H2,1H3

InChIKey

QPZCIHUWGXRMCU-UHFFFAOYSA-N

Compound name

(1-methylpiperidin-4-yl) 2-hydroxy-2,4-diphenylbut-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 349.1678 Da
Monoisotopic Mass: 3.6
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]+	350.175076	190.3
[M+Na]+	372.157018	195.9
[M-H]-	348.160524	192.7
[M+NH4]+	367.201623	198.5
[M+K]+	388.130958	187.8
[M+H-H2O]+	332.165060	174.7
[M+HCOO]-	394.166001	199.0
[M+CH3COO]-	408.181651	212.6
[M+Na-2H]-	370.142466	190.4
[M]+	349.16725142	180.1
[M]-	349.16834858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe