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 190.0
[M+Na]+ 431.16762 195.8
[M-H]- 407.17112 195.1
[M+NH4]+ 426.21222 202.3
[M+K]+ 447.14156 195.6
[M+H-H2O]+ 391.17566 183.2
[M+HCOO]- 453.17660 206.2
[M+CH3COO]- 467.19225 223.8
[M+Na-2H]- 429.15307 187.4
[M]+ 408.17785 196.5
[M]- 408.17895 196.5
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.