CID 9821970

Phencynonate

Structural Information

Molecular Formula
C22H31NO3
SMILES
CN1CC2CCCC(C1)C2OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3
InChIKey
ROZOEEGFKDFEFP-UHFFFAOYSA-N
Compound name
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

25
Patents

357.2304 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.23768 187.6
[M+Na]+ 380.21962 196.1
[M+NH4]+ 375.26422 195.3
[M+K]+ 396.19356 191.8
[M-H]- 356.22312 190.5
[M+Na-2H]- 378.20507 190.4
[M]+ 357.22985 189.3
[M]- 357.23095 189.3
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

patents stripe