CID 3049329

64670-41-3

Structural Information

Molecular Formula
C26H30O7
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C26H30O7/c1-4-31-24(28)22-20(27)15-26(3,30)23(25(29)32-5-2)21(22)18-11-13-19(14-12-18)33-16-17-9-7-6-8-10-17/h6-14,21-23,30H,4-5,15-16H2,1-3H3
InChIKey
OJSVJSVBTNXCCH-UHFFFAOYSA-N
Compound name
diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.19916 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20644 208.2
[M+Na]+ 477.18838 219.2
[M+NH4]+ 472.23298 213.8
[M+K]+ 493.16232 211.8
[M-H]- 453.19188 211.3
[M+Na-2H]- 475.17383 214.3
[M]+ 454.19861 210.6
[M]- 454.19971 210.6
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.