CID 5481961

Albanin a

Structural Information

Molecular Formula

C₂₀H₁₈O₆

SMILES

CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)C

InChI

InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3

InChIKey

KEIIIPKLVSSAEI-UHFFFAOYSA-N

Compound name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 11
Patents: 354.11035 Da
Monoisotopic Mass: 3.6
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]+	355.117626	181.7
[M+Na]+	377.099568	191.2
[M-H]-	353.103074	186.2
[M+NH4]+	372.144173	192.3
[M+K]+	393.073508	187.1
[M+H-H2O]+	337.107610	174.3
[M+HCOO]-	399.108551	197.0
[M+CH3COO]-	413.124201	209.5
[M+Na-2H]-	375.085016	182.7
[M]+	354.10980142	184.4
[M]-	354.11089858	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe