CID 59087

101913-75-1

Structural Information

Molecular Formula
C18H29NO3
SMILES
CCCCCC(C#CC)(C(=O)OC1C(N2CCC1CC2)C)O
InChI
InChI=1S/C18H29NO3/c1-4-6-7-11-18(21,10-5-2)17(20)22-16-14(3)19-12-8-15(16)9-13-19/h14-16,21H,4,6-9,11-13H2,1-3H3
InChIKey
NMHNBGUPVCGDPT-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-prop-1-ynylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.222026 182.0
[M+Na]+ 330.203968 187.1
[M-H]- 306.207474 175.1
[M+NH4]+ 325.248573 197.7
[M+K]+ 346.177908 179.3
[M+H-H2O]+ 290.212010 171.9
[M+HCOO]- 352.212951 182.8
[M+CH3COO]- 366.228601 214.2
[M+Na-2H]- 328.189416 186.3
[M]+ 307.21420142 179.7
[M]- 307.21529858 179.7
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.