CID 202095

7477-25-0

Structural Information

Molecular Formula
C21H33NO3
SMILES
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C(C2CCCCC2)O
InChI
InChI=1S/C21H33NO3/c1-3-22(4-2)15-16-25-21(24)19(17-11-7-5-8-12-17)20(23)18-13-9-6-10-14-18/h5,7-8,11-12,18-20,23H,3-4,6,9-10,13-16H2,1-2H3
InChIKey
XPKGNQQIWJCGHZ-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-cyclohexyl-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.24603 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.253306 189.0
[M+Na]+ 370.235248 187.5
[M-H]- 346.238754 192.9
[M+NH4]+ 365.279853 200.5
[M+K]+ 386.209188 185.8
[M+H-H2O]+ 330.243290 180.0
[M+HCOO]- 392.244231 204.4
[M+CH3COO]- 406.259881 217.0
[M+Na-2H]- 368.220696 185.9
[M]+ 347.24548142 186.5
[M]- 347.24657858 186.5
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