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]+ 342.20638 180.7
[M+Na]+ 364.18832 182.3
[M-H]- 340.19182 185.6
[M+NH4]+ 359.23292 188.4
[M+K]+ 380.16226 181.6
[M+H-H2O]+ 324.19636 167.9
[M+HCOO]- 386.19730 192.3
[M+CH3COO]- 400.21295 211.9
[M+Na-2H]- 362.17377 181.0
[M]+ 341.19855 186.9
[M]- 341.19965 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.