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 207.9
[M+Na]+ 477.18838 211.8
[M-H]- 453.19188 215.3
[M+NH4]+ 472.23298 217.2
[M+K]+ 493.16232 209.5
[M+H-H2O]+ 437.19642 198.4
[M+HCOO]- 499.19736 223.3
[M+CH3COO]- 513.21301 230.9
[M+Na-2H]- 475.17383 204.9
[M]+ 454.19861 211.2
[M]- 454.19971 211.2
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.