CID 386764

Nsc679443

Structural Information

Molecular Formula
C25H28O7
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C2=CC=CC=C2)O)C(=O)OCC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H28O7/c1-4-31-23(27)21-19(26)15-25(29,17-9-7-6-8-10-17)22(24(28)32-5-2)20(21)16-11-13-18(30-3)14-12-16/h6-14,20-22,29H,4-5,15H2,1-3H3
InChIKey
HGAINBGRJFALTP-UHFFFAOYSA-N
Compound name
diethyl 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-4-phenylcyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1835 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.19078 203.5
[M+Na]+ 463.17272 207.8
[M-H]- 439.17622 211.2
[M+NH4]+ 458.21732 213.4
[M+K]+ 479.14666 205.8
[M+H-H2O]+ 423.18076 194.2
[M+HCOO]- 485.18170 219.3
[M+CH3COO]- 499.19735 228.1
[M+Na-2H]- 461.15817 201.0
[M]+ 440.18295 206.5
[M]- 440.18405 206.5
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.