CID 86302285

Peniphenone c

Structural Information

Molecular Formula
C18H18O6
SMILES
CC1=CC(=C(C(=C1O)CC2=C(C(=O)C(=O)C(=C2O)C)C)O)C(=O)C
InChI
InChI=1S/C18H18O6/c1-7-5-12(10(4)19)18(24)13(14(7)20)6-11-8(2)16(22)17(23)9(3)15(11)21/h5,20-21,24H,6H2,1-4H3
InChIKey
GZFCKMDEXRZRTL-UHFFFAOYSA-N
Compound name
4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

330.11035 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 170.6
[M+Na]+ 353.09957 181.0
[M-H]- 329.10307 175.2
[M+NH4]+ 348.14417 183.7
[M+K]+ 369.07351 177.4
[M+H-H2O]+ 313.10761 164.5
[M+HCOO]- 375.10855 188.2
[M+CH3COO]- 389.12420 210.4
[M+Na-2H]- 351.08502 167.4
[M]+ 330.10980 173.9
[M]- 330.11090 173.9
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.