CID 71585044

84638-48-2

Structural Information

Molecular Formula

C₁₇H₁₆O₅

SMILES

CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O

InChI

InChI=1S/C17H16O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-5,7,11,18-20H,6,8H2,1H3/t11-/m1/s1

InChIKey

BFVOQLBTLZMHPR-LLVKDONJSA-N

Compound name

(3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 300.09976 Da
Monoisotopic Mass: 3.2
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]+	301.107036	167.1
[M+Na]+	323.088978	175.8
[M-H]-	299.092484	172.2
[M+NH4]+	318.133583	180.4
[M+K]+	339.062918	172.3
[M+H-H2O]+	283.097020	160.0
[M+HCOO]-	345.097961	182.9
[M+CH3COO]-	359.113611	199.8
[M+Na-2H]-	321.074426	170.1
[M]+	300.09921142	167.3
[M]-	300.10030858	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe