CID 58821

101711-11-9

Structural Information

Molecular Formula
C20H25NO3
SMILES
CCCC#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C20H25NO3/c1-2-3-7-12-20(23,17-8-5-4-6-9-17)19(22)24-18-15-21-13-10-16(18)11-14-21/h4-6,8-9,16,18,23H,2-3,10-11,13-15H2,1H3
InChIKey
YNSMYWAXUANYJM-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylhept-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.190716 185.3
[M+Na]+ 350.172658 190.3
[M-H]- 326.176164 180.5
[M+NH4]+ 345.217263 199.4
[M+K]+ 366.146598 180.4
[M+H-H2O]+ 310.180700 173.3
[M+HCOO]- 372.181641 186.7
[M+CH3COO]- 386.197291 190.2
[M+Na-2H]- 348.158106 191.0
[M]+ 327.18289142 180.6
[M]- 327.18398858 180.6
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.