CID 386766

Nsc679445

Structural Information

Molecular Formula
C21H28O8
SMILES
CCOC(=O)C1C(C(C(CC1=O)(O)OCC)C(=O)OCC)C2=CC=C(C=C2)OC
InChI
InChI=1S/C21H28O8/c1-5-27-19(23)17-15(22)12-21(25,29-7-3)18(20(24)28-6-2)16(17)13-8-10-14(26-4)11-9-13/h8-11,16-18,25H,5-7,12H2,1-4H3
InChIKey
ZGVFGMZQHDEMGL-UHFFFAOYSA-N
Compound name
diethyl 4-ethoxy-4-hydroxy-2-(4-methoxyphenyl)-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 191.3
[M+Na]+ 431.16762 196.2
[M-H]- 407.17112 196.0
[M+NH4]+ 426.21222 203.2
[M+K]+ 447.14156 195.9
[M+H-H2O]+ 391.17566 184.2
[M+HCOO]- 453.17660 207.5
[M+CH3COO]- 467.19225 222.3
[M+Na-2H]- 429.15307 189.2
[M]+ 408.17785 197.4
[M]- 408.17895 197.4
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.