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

3
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

patents stripe