CID 58821

101711-11-9

Structural Information

Molecular Formula
C20H25NO3
SMILES
CCCC#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C20H25NO3/c1-2-3-7-12-20(23,17-8-5-4-6-9-17)19(22)24-18-15-21-13-10-16(18)11-14-21/h4-6,8-9,16,18,23H,2-3,10-11,13-15H2,1H3
InChIKey
YNSMYWAXUANYJM-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylhept-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 185.3
[M+Na]+ 350.17266 190.3
[M-H]- 326.17616 180.5
[M+NH4]+ 345.21726 199.4
[M+K]+ 366.14660 180.4
[M+H-H2O]+ 310.18070 173.3
[M+HCOO]- 372.18164 186.7
[M+CH3COO]- 386.19729 190.2
[M+Na-2H]- 348.15811 191.0
[M]+ 327.18289 180.6
[M]- 327.18399 180.6
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.