CID 56548

Nsc 263556

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCC3CCC2N3C)O

InChI

InChI=1S/C20H27NO3/c1-14(2)20(23,16-7-5-4-6-8-16)19(22)24-13-15-9-10-17-11-12-18(15)21(17)3/h4-9,14,17-18,23H,10-13H2,1-3H3

InChIKey

HOJNIJKBHYQFTN-UHFFFAOYSA-N

Compound name

(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)methyl 2-hydroxy-3-methyl-2-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 329.1991 Da
Monoisotopic Mass: 3.0
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]+	330.206376	182.3
[M+Na]+	352.188318	185.9
[M-H]-	328.191824	184.7
[M+NH4]+	347.232923	197.2
[M+K]+	368.162258	182.5
[M+H-H2O]+	312.196360	175.3
[M+HCOO]-	374.197301	194.9
[M+CH3COO]-	388.212951	208.8
[M+Na-2H]-	350.173766	182.5
[M]+	329.19855142	181.9
[M]-	329.19964858	181.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe