CID 380275

Nsc665754

Structural Information

Molecular Formula
C20H31NO3
SMILES
CCCC#CC(C1CCCCC1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C20H31NO3/c1-2-3-7-12-20(23,17-8-5-4-6-9-17)19(22)24-18-15-21-13-10-16(18)11-14-21/h16-18,23H,2-6,8-11,13-15H2,1H3
InChIKey
CZSCWCOOWBSDAG-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohexyl-2-hydroxyhept-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.2304 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.23768 183.9
[M+Na]+ 356.21962 186.4
[M-H]- 332.22312 178.3
[M+NH4]+ 351.26422 197.7
[M+K]+ 372.19356 176.8
[M+H-H2O]+ 316.22766 172.3
[M+HCOO]- 378.22860 181.6
[M+CH3COO]- 392.24425 215.3
[M+Na-2H]- 354.20507 187.5
[M]+ 333.22985 175.6
[M]- 333.23095 175.6
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.