CID 380300

101564-27-6

Structural Information

Molecular Formula
C21H33NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C#CC(C)C)(C3CCCCC3)O
InChI
InChI=1S/C21H33NO3/c1-15(2)9-12-21(24,18-7-5-4-6-8-18)20(23)25-19-16(3)22-13-10-17(19)11-14-22/h15-19,24H,4-8,10-11,13-14H2,1-3H3
InChIKey
QAPPZPYLSRRINH-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

347.24603 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.253306 189.7
[M+Na]+ 370.235248 192.2
[M-H]- 346.238754 184.1
[M+NH4]+ 365.279853 203.1
[M+K]+ 386.209188 183.0
[M+H-H2O]+ 330.243290 178.5
[M+HCOO]- 392.244231 186.0
[M+CH3COO]- 406.259881 219.7
[M+Na-2H]- 368.220696 191.1
[M]+ 347.24548142 181.4
[M]- 347.24657858 181.4
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.