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

2
Annotation Hits: 0
References: 3
Patents: 292.0947 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.101976	162.4
[M+Na]+	315.083918	172.1
[M-H]-	291.087424	167.5
[M+NH4]+	310.128523	177.2
[M+K]+	331.057858	169.9
[M+H-H2O]+	275.091960	157.4
[M+HCOO]-	337.092901	180.7
[M+CH3COO]-	351.108551	199.1
[M+Na-2H]-	313.069366	160.6
[M]+	292.09415142	165.8
[M]-	292.09524858	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe