CID 5385399

Pedicinin

Structural Information

Molecular Formula
C16H12O6
SMILES
COC1=C(C(=O)C(=C(C1=O)O)C(=O)/C=C/C2=CC=CC=C2)O
InChI
InChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+
InChIKey
HYSJQRYYQGEYMY-BQYQJAHWSA-N
Compound name
2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

300.0634 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.070676 162.6
[M+Na]+ 323.052618 171.3
[M-H]- 299.056124 167.5
[M+NH4]+ 318.097223 176.5
[M+K]+ 339.026558 167.6
[M+H-H2O]+ 283.060660 155.7
[M+HCOO]- 345.061601 182.8
[M+CH3COO]- 359.077251 199.5
[M+Na-2H]- 321.038066 163.4
[M]+ 300.06285142 164.5
[M]- 300.06394858 164.5
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

patents stripe