CID 3057562

Acetic acid, 2-cyclohexyl-2-phenyl-, tropan-3-yl ester

Structural Information

Molecular Formula
C22H31NO2
SMILES
CN1C2CCC1CC(C2)OC(=O)C(C3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C22H31NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-5,8-9,17-21H,3,6-7,10-15H2,1H3
InChIKey
KBGLDJNAMYFACL-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-cyclohexyl-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.23547 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.24275 185.8
[M+Na]+ 364.22469 185.8
[M-H]- 340.22819 190.8
[M+NH4]+ 359.26929 199.8
[M+K]+ 380.19863 181.5
[M+H-H2O]+ 324.23273 176.4
[M+HCOO]- 386.23367 196.0
[M+CH3COO]- 400.24932 192.8
[M+Na-2H]- 362.21014 182.1
[M]+ 341.23492 178.2
[M]- 341.23602 178.2
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.