CID 212670

24642-40-8

Structural Information

Molecular Formula

C₂₂H₂₉NO₂

SMILES

CC(C#CCN1CCCC1)OC(=O)C2(CCCCC2)C3=CC=CC=C3

InChI

InChI=1S/C22H29NO2/c1-19(11-10-18-23-16-8-9-17-23)25-21(24)22(14-6-3-7-15-22)20-12-4-2-5-13-20/h2,4-5,12-13,19H,3,6-9,14-18H2,1H3

InChIKey

ARCHVONCPAYDJV-UHFFFAOYSA-N

Compound name

5-pyrrolidin-1-ylpent-3-yn-2-yl 1-phenylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.21982 Da
Monoisotopic Mass: 4.7
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]+	340.227096	187.8
[M+Na]+	362.209038	192.3
[M-H]-	338.212544	191.1
[M+NH4]+	357.253643	200.5
[M+K]+	378.182978	183.7
[M+H-H2O]+	322.217080	172.4
[M+HCOO]-	384.218021	196.8
[M+CH3COO]-	398.233671	212.2
[M+Na-2H]-	360.194486	184.2
[M]+	339.21927142	176.4
[M]-	339.22036858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.