CID 58513

101564-57-2

Structural Information

Molecular Formula
C18H27NO3
SMILES
CC(=C)C#CC(C(=O)OC1CN2CCC1CC2)(C(C)(C)C)O
InChI
InChI=1S/C18H27NO3/c1-13(2)6-9-18(21,17(3,4)5)16(20)22-15-12-19-10-7-14(15)8-11-19/h14-15,21H,1,7-8,10-12H2,2-5H3
InChIKey
FHQBDURVDDBJAI-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-tert-butyl-2-hydroxy-5-methylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1991 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.206376 187.9
[M+Na]+ 328.188318 192.5
[M-H]- 304.191824 181.0
[M+NH4]+ 323.232923 203.4
[M+K]+ 344.162258 185.2
[M+H-H2O]+ 288.196360 178.5
[M+HCOO]- 350.197301 186.5
[M+CH3COO]- 364.212951 212.5
[M+Na-2H]- 326.173766 192.2
[M]+ 305.19855142 183.4
[M]- 305.19964858 183.4
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.