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]+ 306.20638 187.9
[M+Na]+ 328.18832 192.5
[M-H]- 304.19182 181.0
[M+NH4]+ 323.23292 203.4
[M+K]+ 344.16226 185.2
[M+H-H2O]+ 288.19636 178.5
[M+HCOO]- 350.19730 186.5
[M+CH3COO]- 364.21295 212.5
[M+Na-2H]- 326.17377 192.2
[M]+ 305.19855 183.4
[M]- 305.19965 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.