CID 13371167

3-quinuclidyl cyclohexyl(4-methyl-1-butynyl)glycolate

Structural Information

Molecular Formula
C20H31NO3
SMILES
CC(C)C#CC(C1CCCCC1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C20H31NO3/c1-15(2)8-11-20(23,17-6-4-3-5-7-17)19(22)24-18-14-21-12-9-16(18)10-13-21/h15-18,23H,3-7,9-10,12-14H2,1-2H3
InChIKey
KHFWYDJCIUAWHQ-UHFFFAOYSA-N
Compound name
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

333.2304 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.23768 185.0
[M+Na]+ 356.21962 187.2
[M-H]- 332.22312 179.3
[M+NH4]+ 351.26422 198.8
[M+K]+ 372.19356 178.0
[M+H-H2O]+ 316.22766 173.7
[M+HCOO]- 378.22860 181.8
[M+CH3COO]- 392.24425 216.1
[M+Na-2H]- 354.20507 187.5
[M]+ 333.22985 176.2
[M]- 333.23095 176.2
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.