CID 2868361

64670-42-4

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]+ 381.154406 181.0
[M+Na]+ 403.136348 187.7
[M-H]- 379.139854 186.6
[M+NH4]+ 398.180953 194.4
[M+K]+ 419.110288 187.9
[M+H-H2O]+ 363.144390 174.6
[M+HCOO]- 425.145331 197.9
[M+CH3COO]- 439.160981 217.9
[M+Na-2H]- 401.121796 179.4
[M]+ 380.14658142 186.9
[M]- 380.14767858 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.