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

3
Patents

327.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.190716 177.7
[M+Na]+ 350.172658 183.7
[M-H]- 326.176164 183.7
[M+NH4]+ 345.217263 187.9
[M+K]+ 366.146598 178.6
[M+H-H2O]+ 310.180700 170.7
[M+HCOO]- 372.181641 191.8
[M+CH3COO]- 386.197291 208.7
[M+Na-2H]- 348.158106 179.5
[M]+ 327.18289142 179.0
[M]- 327.18398858 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