CID 386762

Nsc679441

Structural Information

Molecular Formula
C23H30O8
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC(=C(C=C2)OCC=C)OC
InChI
InChI=1S/C23H30O8/c1-6-11-31-16-10-9-14(12-17(16)28-5)18-19(21(25)29-7-2)15(24)13-23(4,27)20(18)22(26)30-8-3/h6,9-10,12,18-20,27H,1,7-8,11,13H2,2-5H3
InChIKey
CRRWQWUFWSNPQG-UHFFFAOYSA-N
Compound name
diethyl 4-hydroxy-2-(3-methoxy-4-prop-2-enoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.19406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.20134 197.2
[M+Na]+ 457.18328 202.4
[M-H]- 433.18678 202.0
[M+NH4]+ 452.22788 208.3
[M+K]+ 473.15722 201.3
[M+H-H2O]+ 417.19132 190.2
[M+HCOO]- 479.19226 212.9
[M+CH3COO]- 493.20791 228.9
[M+Na-2H]- 455.16873 193.7
[M]+ 434.19351 203.7
[M]- 434.19461 203.7
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.