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 185.8
[M+Na]+ 366.20397 185.7
[M-H]- 342.20747 181.1
[M+NH4]+ 361.24857 200.8
[M+K]+ 382.17791 181.5
[M+H-H2O]+ 326.21201 178.4
[M+HCOO]- 388.21295 190.7
[M+CH3COO]- 402.22860 213.4
[M+Na-2H]- 364.18942 192.8
[M]+ 343.21420 186.7
[M]- 343.21530 186.7
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.