CID 13362455

Cyclopentaneglycolic acid, alpha-(1-propynyl)-, (1-azabicyclo(2.2.2)oct-2-en-3-yl)methyl ester

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC#CC(C1CCCC1)(C(=O)OCC2=CN3CCC2CC3)O
InChI
InChI=1S/C18H25NO3/c1-2-9-18(21,16-5-3-4-6-16)17(20)22-13-15-12-19-10-7-14(15)8-11-19/h12,14,16,21H,3-8,10-11,13H2,1H3
InChIKey
FRWXWVPOKCGIGF-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]oct-2-en-3-ylmethyl 2-cyclopentyl-2-hydroxypent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 177.3
[M+Na]+ 326.17266 184.0
[M+NH4]+ 321.21726 181.8
[M+K]+ 342.14660 176.5
[M-H]- 302.17616 166.6
[M+Na-2H]- 324.15811 170.7
[M]+ 303.18289 174.1
[M]- 303.18399 174.1
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.