CID 443638

Apiforol

Structural Information

Molecular Formula

C₁₅H₁₄O₅

SMILES

C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O

InChI

InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1

InChIKey

RPKUCYSGAXIESU-ABLWVSNPSA-N

Compound name

(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 431
Patents: 274.08414 Da
Monoisotopic Mass: 1.6
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]+	275.091416	159.1
[M+Na]+	297.073358	167.2
[M-H]-	273.076864	162.9
[M+NH4]+	292.117963	172.6
[M+K]+	313.047298	163.7
[M+H-H2O]+	257.081400	152.5
[M+HCOO]-	319.082341	174.0
[M+CH3COO]-	333.097991	191.0
[M+Na-2H]-	295.058806	163.5
[M]+	274.08359142	157.2
[M]-	274.08468858	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe