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

10
Patents

300.0634 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 162.6
[M+Na]+ 323.05262 171.3
[M-H]- 299.05612 167.5
[M+NH4]+ 318.09722 176.5
[M+K]+ 339.02656 167.6
[M+H-H2O]+ 283.06066 155.7
[M+HCOO]- 345.06160 182.8
[M+CH3COO]- 359.07725 199.5
[M+Na-2H]- 321.03807 163.4
[M]+ 300.06285 164.5
[M]- 300.06395 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