CID 54680475

Nsc208760

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C5=CC=CC=C5OC4=O)O)OC

InChI

InChI=1S/C27H22O8/c1-31-21-9-8-16(12-23(21)32-2)19(28)13-18(15-7-10-22-24(11-15)34-14-33-22)25-26(29)17-5-3-4-6-20(17)35-27(25)30/h3-12,18,29H,13-14H2,1-2H3

InChIKey

WTLHHEWNZALMIU-UHFFFAOYSA-N

Compound name

3-[1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one

Related CIDs

2D Structure

1
Annotation Hits: 5
References: 1
Patents: 474.13147 Da
Monoisotopic Mass: 4.1
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]+	475.13875	211.7
[M+Na]+	497.12069	218.9
[M-H]-	473.12419	224.4
[M+NH4]+	492.16529	217.8
[M+K]+	513.09463	219.5
[M+H-H2O]+	457.12873	202.6
[M+HCOO]-	519.12967	226.4
[M+CH3COO]-	533.14532	220.9
[M+Na-2H]-	495.10614	212.4
[M]+	474.13092	220.2
[M]-	474.13202	220.2

Literature stripe

Patent stripe