CID 86302284

Peniphenone b

Structural Information

Molecular Formula
C21H18O8
SMILES
CC1=CC(=C(C(=C1O)CC2=C(C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O)C(=O)C
InChI
InChI=1S/C21H18O8/c1-9-5-12(10(2)22)20(27)14(19(9)26)7-13-16(24)8-18(29-21(13)28)11-3-4-15(23)17(25)6-11/h3-6,8,23-27H,7H2,1-2H3
InChIKey
DMQKBLQAFZIXPZ-UHFFFAOYSA-N
Compound name
3-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-6-(3,4-dihydroxyphenyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

398.10016 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10744 191.1
[M+Na]+ 421.08938 200.4
[M-H]- 397.09288 197.1
[M+NH4]+ 416.13398 197.8
[M+K]+ 437.06332 197.6
[M+H-H2O]+ 381.09742 182.4
[M+HCOO]- 443.09836 206.2
[M+CH3COO]- 457.11401 217.5
[M+Na-2H]- 419.07483 189.1
[M]+ 398.09961 194.7
[M]- 398.10071 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.