CID 386761

Diethyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Structural Information

Molecular Formula
C20H26O7
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC=C(C=C2)OC
InChI
InChI=1S/C20H26O7/c1-5-26-18(22)16-14(21)11-20(3,24)17(19(23)27-6-2)15(16)12-7-9-13(25-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3
InChIKey
OYIOCGPIKHIYRT-UHFFFAOYSA-N
Compound name
diethyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

378.16785 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 184.6
[M+Na]+ 401.15707 190.2
[M-H]- 377.16057 189.6
[M+NH4]+ 396.20167 197.9
[M+K]+ 417.13101 189.3
[M+H-H2O]+ 361.16511 177.9
[M+HCOO]- 423.16605 201.0
[M+CH3COO]- 437.18170 217.2
[M+Na-2H]- 399.14252 182.7
[M]+ 378.16730 188.8
[M]- 378.16840 188.8
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