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
1
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]+ 348.25331 189.7
[M+Na]+ 370.23525 192.2
[M-H]- 346.23875 184.1
[M+NH4]+ 365.27985 203.1
[M+K]+ 386.20919 183.0
[M+H-H2O]+ 330.24329 178.5
[M+HCOO]- 392.24423 186.0
[M+CH3COO]- 406.25988 219.7
[M+Na-2H]- 368.22070 191.1
[M]+ 347.24548 181.4
[M]- 347.24658 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.