CID 58517

101564-61-8

Structural Information

Molecular Formula
C17H25NO3
SMILES
CC(C)C(C#CC(=C)C)(C(=O)OC1CN2CCC1CC2)O
InChI
InChI=1S/C17H25NO3/c1-12(2)5-8-17(20,13(3)4)16(19)21-15-11-18-9-6-14(15)7-10-18/h13-15,20H,1,6-7,9-11H2,2-4H3
InChIKey
OIPYMFMOSBQFCM-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-propan-2-ylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.18344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 179.6
[M+Na]+ 314.17266 184.0
[M-H]- 290.17616 172.5
[M+NH4]+ 309.21726 195.4
[M+K]+ 330.14660 176.6
[M+H-H2O]+ 274.18070 169.8
[M+HCOO]- 336.18164 179.0
[M+CH3COO]- 350.19729 210.8
[M+Na-2H]- 312.15811 182.6
[M]+ 291.18289 174.7
[M]- 291.18399 174.7
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.