CID 3063722

101564-14-1

Structural Information

Molecular Formula
C21H31NO3
SMILES
CN1CCC(CC1)COC(=O)C(C2CCCCC2O)C3=CC=CC=C3
InChI
InChI=1S/C21H31NO3/c1-22-13-11-16(12-14-22)15-25-21(24)20(17-7-3-2-4-8-17)18-9-5-6-10-19(18)23/h2-4,7-8,16,18-20,23H,5-6,9-15H2,1H3
InChIKey
DUCBLFVTWUCVCL-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl)methyl 2-(2-hydroxycyclohexyl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.2304 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.237676 186.3
[M+Na]+ 368.219618 185.7
[M-H]- 344.223124 190.6
[M+NH4]+ 363.264223 196.1
[M+K]+ 384.193558 182.1
[M+H-H2O]+ 328.227660 176.2
[M+HCOO]- 390.228601 196.8
[M+CH3COO]- 404.244251 210.0
[M+Na-2H]- 366.205066 182.9
[M]+ 345.22985142 178.1
[M]- 345.23094858 178.1
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.