CID 56542

93101-36-1

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

CC(=C)C#CC(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O

InChI

InChI=1S/C20H23NO3/c1-16(2)9-12-20(23,18-7-5-4-6-8-18)19(22)24-15-17-10-13-21(3)14-11-17/h4-8,10,23H,1,11,13-15H2,2-3H3

InChIKey

FODUEESCYFGXMP-UHFFFAOYSA-N

Compound name

(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.1678 Da
Monoisotopic Mass: 2.9
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]+	326.175076	183.4
[M+Na]+	348.157018	189.4
[M-H]-	324.160524	184.0
[M+NH4]+	343.201623	193.3
[M+K]+	364.130958	183.1
[M+H-H2O]+	308.165060	169.2
[M+HCOO]-	370.166001	192.4
[M+CH3COO]-	384.181651	210.4
[M+Na-2H]-	346.142466	182.5
[M]+	325.16725142	175.5
[M]-	325.16834858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.