CID 115599

3-methyl-8-(2'-(2''-phenylcyclopentanecarboxylato)ethyl)-3,8-diazabicyclo(3.2.1)octane

Structural Information

Molecular Formula

C₂₁H₃₀N₂O₂

SMILES

CN1C2CCC1CN(C2)CCOC(=O)C3CCCC3C4=CC=CC=C4

InChI

InChI=1S/C21H30N2O2/c1-22-17-10-11-18(22)15-23(14-17)12-13-25-21(24)20-9-5-8-19(20)16-6-3-2-4-7-16/h2-4,6-7,17-20H,5,8-15H2,1H3

InChIKey

XQCDUWUKRBQSIB-UHFFFAOYSA-N

Compound name

2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl 2-phenylcyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.23074 Da
Monoisotopic Mass: 3.5
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]+	343.238016	186.5
[M+Na]+	365.219958	189.1
[M-H]-	341.223464	191.4
[M+NH4]+	360.264563	201.6
[M+K]+	381.193898	184.6
[M+H-H2O]+	325.228000	177.3
[M+HCOO]-	387.228941	199.2
[M+CH3COO]-	401.244591	194.5
[M+Na-2H]-	363.205406	181.8
[M]+	342.23019142	182.6
[M]-	342.23128858	182.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.