CID 58877

3-alpha-tropanyl phenyl(1-butynyl)glycolate

Structural Information

Molecular Formula
C20H25NO3
SMILES
CCC#CC(C1=CC=CC=C1)(C(=O)OC2CC3CCC(C2)N3C)O
InChI
InChI=1S/C20H25NO3/c1-3-4-12-20(23,15-8-6-5-7-9-15)19(22)24-18-13-16-10-11-17(14-18)21(16)2/h5-9,16-18,23H,3,10-11,13-14H2,1-2H3
InChIKey
CPSOCUUSNHHZOV-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 181.1
[M+Na]+ 350.17266 190.0
[M+NH4]+ 345.21726 184.4
[M+K]+ 366.14660 182.6
[M-H]- 326.17616 173.5
[M+Na-2H]- 348.15811 179.9
[M]+ 327.18289 179.2
[M]- 327.18399 179.2
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.