CID 503273

Chembl297034

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

CC1=C(C2=C(C(C1=O)(C)C)O[C@@H](CC2=O)C3=CC=CC=C3)O

InChI

InChI=1S/C18H18O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-8,13,20H,9H2,1-3H3/t13-/m0/s1

InChIKey

CLTODYVARKMPCT-ZDUSSCGKSA-N

Compound name

(2S)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydrochromene-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.1205 Da
Monoisotopic Mass: 2.7
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]+	299.127776	166.4
[M+Na]+	321.109718	176.1
[M-H]-	297.113224	174.1
[M+NH4]+	316.154323	183.3
[M+K]+	337.083658	173.2
[M+H-H2O]+	281.117760	159.5
[M+HCOO]-	343.118701	183.5
[M+CH3COO]-	357.134351	204.1
[M+Na-2H]-	319.095166	170.1
[M]+	298.11995142	167.3
[M]-	298.12104858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.