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]+ 306.20638 178.1
[M+Na]+ 328.18832 182.4
[M-H]- 304.19182 173.2
[M+NH4]+ 323.23292 194.8
[M+K]+ 344.16226 172.8
[M+H-H2O]+ 288.19636 167.4
[M+HCOO]- 350.19730 178.4
[M+CH3COO]- 364.21295 209.5
[M+Na-2H]- 326.17377 180.9
[M]+ 305.19855 171.3
[M]- 305.19965 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.