CID 319405

Cyclopentaneglycolic acid, alpha-(3-methylbut-ynyl)-, 2-methyl-3-quinuclidinyl ester

Structural Information

Molecular Formula
C20H31NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C#CC(C)C)(C3CCCC3)O
InChI
InChI=1S/C20H31NO3/c1-14(2)8-11-20(23,17-6-4-5-7-17)19(22)24-18-15(3)21-12-9-16(18)10-13-21/h14-18,23H,4-7,9-10,12-13H2,1-3H3
InChIKey
XTMSIXVWPIMEEC-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-cyclopentyl-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.237676 187.9
[M+Na]+ 356.219618 191.8
[M-H]- 332.223124 182.9
[M+NH4]+ 351.264223 203.7
[M+K]+ 372.193558 182.4
[M+H-H2O]+ 316.227660 177.5
[M+HCOO]- 378.228601 186.5
[M+CH3COO]- 392.244251 216.5
[M+Na-2H]- 354.205066 188.1
[M]+ 333.22985142 181.3
[M]- 333.23094858 181.3
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.