CID 3066407

1-hydroxy-4-methyl-alpha-phenylcyclohexaneacetic acid (2-(diethylamino)ethyl) ester hcl

Structural Information

Molecular Formula
C21H33NO3
SMILES
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2(CCC(CC2)C)O
InChI
InChI=1S/C21H33NO3/c1-4-22(5-2)15-16-25-20(23)19(18-9-7-6-8-10-18)21(24)13-11-17(3)12-14-21/h6-10,17,19,24H,4-5,11-16H2,1-3H3
InChIKey
KDVHNZUOQJPBDE-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(1-hydroxy-4-methylcyclohexyl)-2-phenylacetate
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]+ 348.25331 188.4
[M+Na]+ 370.23525 189.2
[M-H]- 346.23875 193.0
[M+NH4]+ 365.27985 202.5
[M+K]+ 386.20919 187.4
[M+H-H2O]+ 330.24329 180.4
[M+HCOO]- 392.24423 204.9
[M+CH3COO]- 406.25988 216.8
[M+Na-2H]- 368.22070 187.0
[M]+ 347.24548 187.3
[M]- 347.24658 187.3
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

No patent data available for this compound.