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 182.0
[M+Na]+ 330.20397 187.1
[M-H]- 306.20747 175.1
[M+NH4]+ 325.24857 197.7
[M+K]+ 346.17791 179.3
[M+H-H2O]+ 290.21201 171.9
[M+HCOO]- 352.21295 182.8
[M+CH3COO]- 366.22860 214.2
[M+Na-2H]- 328.18942 186.3
[M]+ 307.21420 179.7
[M]- 307.21530 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.