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]+ 304.190716 178.1
[M+Na]+ 326.172658 183.1
[M-H]- 302.176164 173.4
[M+NH4]+ 321.217263 194.8
[M+K]+ 342.146598 173.5
[M+H-H2O]+ 286.180700 167.3
[M+HCOO]- 348.181641 179.6
[M+CH3COO]- 362.197291 183.7
[M+Na-2H]- 324.158106 181.6
[M]+ 303.18289142 172.5
[M]- 303.18398858 172.5
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.