CID 380272

Nsc665750

Structural Information

Molecular Formula
C20H29NO3
SMILES
CC(=C)C#CC(C1CCCCC1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C20H29NO3/c1-15(2)8-11-20(23,17-6-4-3-5-7-17)19(22)24-18-14-21-12-9-16(18)10-13-21/h16-18,23H,1,3-7,9-10,12-14H2,2H3
InChIKey
JMTZQKLHHPNCSG-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohexyl-2-hydroxy-5-methylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.21475 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 184.9
[M+Na]+ 354.20397 187.4
[M-H]- 330.20747 179.2
[M+NH4]+ 349.24857 198.6
[M+K]+ 370.17791 177.6
[M+H-H2O]+ 314.21201 173.6
[M+HCOO]- 376.21295 181.8
[M+CH3COO]- 390.22860 215.4
[M+Na-2H]- 352.18942 187.3
[M]+ 331.21420 175.4
[M]- 331.21530 175.4
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.