CID 386769

Nsc679448

Structural Information

Molecular Formula
C26H28O8
SMILES
COC1=C(C=CC(=C1)C2C(C(=O)CC(C2C(=O)OC)(C3=CC=CC=C3)O)C(=O)OC)OCC=C
InChI
InChI=1S/C26H28O8/c1-5-13-34-19-12-11-16(14-20(19)31-2)21-22(24(28)32-3)18(27)15-26(30,23(21)25(29)33-4)17-9-7-6-8-10-17/h5-12,14,21-23,30H,1,13,15H2,2-4H3
InChIKey
FKUGPXAADQCKAD-UHFFFAOYSA-N
Compound name
dimethyl 4-hydroxy-2-(3-methoxy-4-prop-2-enoxyphenyl)-6-oxo-4-phenylcyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1784 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18568 207.8
[M+Na]+ 491.16762 212.6
[M-H]- 467.17112 215.7
[M+NH4]+ 486.21222 216.7
[M+K]+ 507.14156 210.8
[M+H-H2O]+ 451.17566 198.5
[M+HCOO]- 513.17660 223.6
[M+CH3COO]- 527.19225 234.0
[M+Na-2H]- 489.15307 204.7
[M]+ 468.17785 212.4
[M]- 468.17895 212.4
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.