CID 5466136

Melisimplin

Structural Information

Molecular Formula

C₁₉H₁₆O₈

SMILES

COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)O)OC

InChI

InChI=1S/C19H16O8/c1-22-13-7-12-14(15(20)18(13)23-2)16(21)19(24-3)17(27-12)9-4-5-10-11(6-9)26-8-25-10/h4-7,20H,8H2,1-3H3

InChIKey

QRTSJZTUEHLBPF-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,6,7-trimethoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 372.0845 Da
Monoisotopic Mass: 3.3
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]+	373.09178	181.4
[M+Na]+	395.07372	192.6
[M-H]-	371.07722	192.4
[M+NH4]+	390.11832	193.2
[M+K]+	411.04766	193.9
[M+H-H2O]+	355.08176	174.6
[M+HCOO]-	417.08270	199.8
[M+CH3COO]-	431.09835	216.9
[M+Na-2H]-	393.05917	186.3
[M]+	372.08395	192.7
[M]-	372.08505	192.7

Literature stripe

literature stripe

Patent stripe

patents stripe