CID 218329

40494-42-6

Structural Information

Molecular Formula

C₂₁H₂₉NO₂

SMILES

CN1C2CCC1CC(C2)OC(=O)CC3CCCCC4=CC=CC=C34

InChI

InChI=1S/C21H29NO2/c1-22-17-10-11-18(22)14-19(13-17)24-21(23)12-16-8-3-2-6-15-7-4-5-9-20(15)16/h4-5,7,9,16-19H,2-3,6,8,10-14H2,1H3

InChIKey

IPQGPDINAMNKGL-UHFFFAOYSA-N

Compound name

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.21982 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]+	328.227096	179.9
[M+Na]+	350.209038	182.3
[M-H]-	326.212544	185.1
[M+NH4]+	345.253643	195.6
[M+K]+	366.182978	180.2
[M+H-H2O]+	310.217080	173.1
[M+HCOO]-	372.218021	191.5
[M+CH3COO]-	386.233671	188.0
[M+Na-2H]-	348.194486	178.8
[M]+	327.21927142	173.2
[M]-	327.22036858	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.