CID 3063723

1-hydroxy-alpha-phenylcyclohexaneacetic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C21H29NO3
SMILES
C1CCC(CC1)(C(C2=CC=CC=C2)C(=O)OC3CN4CCC3CC4)O
InChI
InChI=1S/C21H29NO3/c23-20(25-18-15-22-13-9-16(18)10-14-22)19(17-7-3-1-4-8-17)21(24)11-5-2-6-12-21/h1,3-4,7-8,16,18-19,24H,2,5-6,9-15H2
InChIKey
PENRTVGKXJUUEK-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-(1-hydroxycyclohexyl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 179.2
[M+Na]+ 366.20397 177.4
[M-H]- 342.20747 176.9
[M+NH4]+ 361.24857 195.1
[M+K]+ 382.17791 173.7
[M+H-H2O]+ 326.21201 169.6
[M+HCOO]- 388.21295 181.4
[M+CH3COO]- 402.22860 184.1
[M+Na-2H]- 364.18942 184.3
[M]+ 343.21420 174.0
[M]- 343.21530 174.0
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.