CID 24839978

2-tropidinemethyl alpha-cyclopropyl-alpha-phenylglycolate

Structural Information

Molecular Formula
C20H25NO3
SMILES
CN1[C@@H]2CC[C@H]1C(=CC2)COC(=O)C(C3CC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C20H25NO3/c1-21-17-10-7-14(18(21)12-11-17)13-24-19(22)20(23,16-8-9-16)15-5-3-2-4-6-15/h2-7,16-18,23H,8-13H2,1H3/t17-,18-,20?/m0/s1
InChIKey
LDZRQRDROULMMV-IJXZTRCJSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 177.7
[M+Na]+ 350.17266 183.7
[M-H]- 326.17616 183.7
[M+NH4]+ 345.21726 187.9
[M+K]+ 366.14660 178.6
[M+H-H2O]+ 310.18070 170.7
[M+HCOO]- 372.18164 191.8
[M+CH3COO]- 386.19729 208.7
[M+Na-2H]- 348.15811 179.5
[M]+ 327.18289 179.0
[M]- 327.18399 179.0
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

patents stripe