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]+ 308.22203 179.1
[M+Na]+ 330.20397 186.0
[M+NH4]+ 325.24857 182.9
[M+K]+ 346.17791 177.0
[M-H]- 306.20747 167.1
[M+Na-2H]- 328.18942 171.2
[M]+ 307.21420 175.6
[M]- 307.21530 175.6
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.