CID 380333

Nsc665861

Structural Information

Molecular Formula
C21H31NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C#CC(=C)C)(C3CCCCC3)O
InChI
InChI=1S/C21H31NO3/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/h16-19,24H,1,4-8,10-11,13-14H2,2-3H3
InChIKey
WPDJYQGGODRWAA-UHFFFAOYSA-N
Compound name
(2-methyl-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

345.2304 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.23768 189.5
[M+Na]+ 368.21962 192.3
[M-H]- 344.22312 184.0
[M+NH4]+ 363.26422 202.9
[M+K]+ 384.19356 182.5
[M+H-H2O]+ 328.22766 178.3
[M+HCOO]- 390.22860 186.0
[M+CH3COO]- 404.24425 219.1
[M+Na-2H]- 366.20507 190.8
[M]+ 345.22985 180.6
[M]- 345.23095 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.