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]+ 346.23768 186.3
[M+Na]+ 368.21962 185.7
[M-H]- 344.22312 190.6
[M+NH4]+ 363.26422 196.1
[M+K]+ 384.19356 182.1
[M+H-H2O]+ 328.22766 176.2
[M+HCOO]- 390.22860 196.8
[M+CH3COO]- 404.24425 210.0
[M+Na-2H]- 366.20507 182.9
[M]+ 345.22985 178.1
[M]- 345.23095 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.