CID 56843558

2-tropidinemethyl alpha-cyclobutyl-alpha-phenylglycolate

Structural Information

Molecular Formula
C21H27NO3
SMILES
CN1[C@@H]2CC[C@H]1C(=CC2)COC(=O)C(C3CCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C21H27NO3/c1-22-18-11-10-15(19(22)13-12-18)14-25-20(23)21(24,17-8-5-9-17)16-6-3-2-4-7-16/h2-4,6-7,10,17-19,24H,5,8-9,11-14H2,1H3/t18-,19-,21?/m0/s1
InChIKey
LDWAZDNYERZGDF-CHEUHSMRSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 180.7
[M+Na]+ 364.188318 182.3
[M-H]- 340.191824 185.6
[M+NH4]+ 359.232923 188.4
[M+K]+ 380.162258 181.6
[M+H-H2O]+ 324.196360 167.9
[M+HCOO]- 386.197301 192.3
[M+CH3COO]- 400.212951 211.9
[M+Na-2H]- 362.173766 181.0
[M]+ 341.19855142 186.9
[M]- 341.19964858 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.