CID 98049909

Peniphenone d

Structural Information

Molecular Formula
C15H16O6
SMILES
C[C@@H]1C(=C(C(=O)O1)CC2=C(C(=CC(=C2O)C(=O)C)C)O)O
InChI
InChI=1S/C15H16O6/c1-6-4-9(7(2)16)14(19)10(12(6)17)5-11-13(18)8(3)21-15(11)20/h4,8,17-19H,5H2,1-3H3/t8-/m1/s1
InChIKey
YLIUZRWENFNXMA-MRVPVSSYSA-N
Compound name
(2R)-4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0947 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10198 162.4
[M+Na]+ 315.08392 172.1
[M-H]- 291.08742 167.5
[M+NH4]+ 310.12852 177.2
[M+K]+ 331.05786 169.9
[M+H-H2O]+ 275.09196 157.4
[M+HCOO]- 337.09290 180.7
[M+CH3COO]- 351.10855 199.1
[M+Na-2H]- 313.06937 160.6
[M]+ 292.09415 165.8
[M]- 292.09525 165.8
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.