CID 386768

Nsc679447

Structural Information

Molecular Formula
C20H26O8
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C20H26O8/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)11-7-8-12(21)14(9-11)26-4/h7-9,15-17,21,25H,5-6,10H2,1-4H3
InChIKey
YNVNVUVIHRYHDO-UHFFFAOYSA-N
Compound name
diethyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

394.16278 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17006 186.5
[M+Na]+ 417.15200 192.4
[M-H]- 393.15550 190.5
[M+NH4]+ 412.19660 198.7
[M+K]+ 433.12594 191.6
[M+H-H2O]+ 377.16004 180.2
[M+HCOO]- 439.16098 201.5
[M+CH3COO]- 453.17663 218.7
[M+Na-2H]- 415.13745 183.9
[M]+ 394.16223 190.9
[M]- 394.16333 190.9
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

patents stripe