CID 380266

101952-37-8

Structural Information

Molecular Formula
C18H27NO3
SMILES
CCC#CC(C1CCCC1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C18H27NO3/c1-2-3-10-18(21,15-6-4-5-7-15)17(20)22-16-13-19-11-8-14(16)9-12-19/h14-16,21H,2,4-9,11-13H2,1H3
InChIKey
CMEALEXDKQTIIP-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxyhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1991 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.206376 178.1
[M+Na]+ 328.188318 182.4
[M-H]- 304.191824 173.2
[M+NH4]+ 323.232923 194.8
[M+K]+ 344.162258 172.8
[M+H-H2O]+ 288.196360 167.4
[M+HCOO]- 350.197301 178.4
[M+CH3COO]- 364.212951 209.5
[M+Na-2H]- 326.173766 180.9
[M]+ 305.19855142 171.3
[M]- 305.19964858 171.3
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.