CID 58514

101564-58-3

Structural Information

Molecular Formula
C18H27NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C#CC(=C)C)(C(C)C)O
InChI
InChI=1S/C18H27NO3/c1-12(2)6-9-18(21,13(3)4)17(20)22-16-14(5)19-10-7-15(16)8-11-19/h13-16,21H,1,7-8,10-11H2,2-5H3
InChIKey
TWWTYALAPBHYRQ-UHFFFAOYSA-N
Compound name
(2-methyl-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

305.1991 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.20638 183.7
[M+Na]+ 328.18832 188.5
[M-H]- 304.19182 176.8
[M+NH4]+ 323.23292 199.2
[M+K]+ 344.16226 181.1
[M+H-H2O]+ 288.19636 174.1
[M+HCOO]- 350.19730 182.7
[M+CH3COO]- 364.21295 214.5
[M+Na-2H]- 326.17377 185.7
[M]+ 305.19855 179.4
[M]- 305.19965 179.4
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.