CID 2868416

64670-39-9

Structural Information

Molecular Formula
C21H28O8
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C21H28O8/c1-6-28-19(23)17-13(22)11-21(3,25)18(20(24)29-7-2)16(17)12-8-9-14(26-4)15(10-12)27-5/h8-10,16-18,25H,6-7,11H2,1-5H3
InChIKey
SSFQCYJOBBZRIP-UHFFFAOYSA-N
Compound name
diethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1784 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18568 193.2
[M+Na]+ 431.16762 202.2
[M+NH4]+ 426.21222 197.8
[M+K]+ 447.14156 197.3
[M-H]- 407.17112 193.0
[M+Na-2H]- 429.15307 195.9
[M]+ 408.17785 194.1
[M]- 408.17895 194.1
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.