CID 5802868

Nsc665765

Structural Information

Molecular Formula
C21H29NO3
SMILES
CCCC/C=C/C(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C21H29NO3/c1-2-3-4-8-13-21(24,18-9-6-5-7-10-18)20(23)25-19-16-22-14-11-17(19)12-15-22/h5-10,13,17,19,24H,2-4,11-12,14-16H2,1H3/b13-8+
InChIKey
JKPUZMZDECKYBD-MDWZMJQESA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl (E)-2-hydroxy-2-phenyloct-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 180.3
[M+Na]+ 366.20397 189.0
[M+NH4]+ 361.24857 188.3
[M+K]+ 382.17791 181.9
[M-H]- 342.20747 178.2
[M+Na-2H]- 364.18942 178.3
[M]+ 343.21420 180.7
[M]- 343.21530 180.7
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.