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 185.0
[M+Na]+ 350.17266 192.0
[M-H]- 326.17616 185.2
[M+NH4]+ 345.21726 198.3
[M+K]+ 366.14660 183.8
[M+H-H2O]+ 310.18070 172.0
[M+HCOO]- 372.18164 192.5
[M+CH3COO]- 386.19729 210.9
[M+Na-2H]- 348.15811 184.2
[M]+ 327.18289 177.5
[M]- 327.18399 177.5
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.