CID 21679829

Methylpedicinin

Structural Information

Molecular Formula
C17H14O6
SMILES
COC1=C(C(=O)C(=C(C1=O)C(=O)/C=C/C2=CC=CC=C2)O)OC
InChI
InChI=1S/C17H14O6/c1-22-16-14(20)12(13(19)15(21)17(16)23-2)11(18)9-8-10-6-4-3-5-7-10/h3-9,19H,1-2H3/b9-8+
InChIKey
HRKCLRLMUHTQGG-CMDGGOBGSA-N
Compound name
2-hydroxy-5,6-dimethoxy-3-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.07904 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08632 166.4
[M+Na]+ 337.06826 175.1
[M-H]- 313.07176 172.5
[M+NH4]+ 332.11286 180.4
[M+K]+ 353.04220 172.0
[M+H-H2O]+ 297.07630 159.0
[M+HCOO]- 359.07724 187.8
[M+CH3COO]- 373.09289 204.7
[M+Na-2H]- 335.05371 167.2
[M]+ 314.07849 170.4
[M]- 314.07959 170.4
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.