CID 2868361

Dimethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Structural Information

Molecular Formula
C19H24O8
SMILES
CC1(CC(=O)C(C(C1C(=O)OC)C2=CC(=C(C=C2)OC)OC)C(=O)OC)O
InChI
InChI=1S/C19H24O8/c1-19(23)9-11(20)15(17(21)26-4)14(16(19)18(22)27-5)10-6-7-12(24-2)13(8-10)25-3/h6-8,14-16,23H,9H2,1-5H3
InChIKey
NXIUIOFJKMTCKN-UHFFFAOYSA-N
Compound name
dimethyl 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

380.14713 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15441 181.0
[M+Na]+ 403.13635 187.7
[M-H]- 379.13985 186.6
[M+NH4]+ 398.18095 194.4
[M+K]+ 419.11029 187.9
[M+H-H2O]+ 363.14439 174.6
[M+HCOO]- 425.14533 197.9
[M+CH3COO]- 439.16098 217.9
[M+Na-2H]- 401.12180 179.4
[M]+ 380.14658 186.9
[M]- 380.14768 186.9
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

No patent data available for this compound.