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]+ 334.237676 185.0
[M+Na]+ 356.219618 187.2
[M-H]- 332.223124 179.3
[M+NH4]+ 351.264223 198.8
[M+K]+ 372.193558 178.0
[M+H-H2O]+ 316.227660 173.7
[M+HCOO]- 378.228601 181.8
[M+CH3COO]- 392.244251 216.1
[M+Na-2H]- 354.205066 187.5
[M]+ 333.22985142 176.2
[M]- 333.23094858 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.