CID 58816

101711-06-2

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C#CC(=C)C)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H25NO3/c1-15(2)9-12-21(24,18-7-5-4-6-8-18)20(23)25-19-16(3)22-13-10-17(19)11-14-22/h4-8,16-17,19,24H,1,10-11,13-14H2,2-3H3
InChIKey
VAZMYEINDVOWBR-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 191.0
[M+Na]+ 362.17266 196.2
[M-H]- 338.17616 186.3
[M+NH4]+ 357.21726 204.7
[M+K]+ 378.14660 186.2
[M+H-H2O]+ 322.18070 179.3
[M+HCOO]- 384.18164 191.2
[M+CH3COO]- 398.19729 218.0
[M+Na-2H]- 360.15811 194.4
[M]+ 339.18289 185.6
[M]- 339.18399 185.6
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.