CID 5323563

Dalspinin

Structural Information

Molecular Formula

C₁₇H₁₂O₇

SMILES

COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C17H12O7/c1-21-17-10(18)5-13-14(16(17)20)15(19)9(6-22-13)8-2-3-11-12(4-8)24-7-23-11/h2-6,18,20H,7H2,1H3

InChIKey

JPTHUHXDIAJESU-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-methoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 328.0583 Da
Monoisotopic Mass: 2.8
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]+	329.06558	169.2
[M+Na]+	351.04752	180.5
[M-H]-	327.05102	178.9
[M+NH4]+	346.09212	182.1
[M+K]+	367.02146	180.4
[M+H-H2O]+	311.05556	163.1
[M+HCOO]-	373.05650	186.8
[M+CH3COO]-	387.07215	182.1
[M+Na-2H]-	349.03297	175.3
[M]+	328.05775	176.5
[M]-	328.05885	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe