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]+ 334.23768 187.9
[M+Na]+ 356.21962 191.8
[M-H]- 332.22312 182.9
[M+NH4]+ 351.26422 203.7
[M+K]+ 372.19356 182.4
[M+H-H2O]+ 316.22766 177.5
[M+HCOO]- 378.22860 186.5
[M+CH3COO]- 392.24425 216.5
[M+Na-2H]- 354.20507 188.1
[M]+ 333.22985 181.3
[M]- 333.23095 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.