CID 9821970

Phencynonate hydrochloride

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
1
Annotation Hits

16
References

21
Patents

357.2304 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.237676 188.2
[M+Na]+ 380.219618 188.3
[M-H]- 356.223124 192.1
[M+NH4]+ 375.264223 201.0
[M+K]+ 396.193558 184.1
[M+H-H2O]+ 340.227660 179.7
[M+HCOO]- 402.228601 196.6
[M+CH3COO]- 416.244251 211.6
[M+Na-2H]- 378.205066 186.7
[M]+ 357.22985142 180.6
[M]- 357.23094858 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe