CID 14138832

Alnustin

Structural Information

Molecular Formula

C₁₈H₁₆O₆

SMILES

COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)O)OC

InChI

InChI=1S/C18H16O6/c1-21-12-9-11-13(14(19)17(12)22-2)15(20)18(23-3)16(24-11)10-7-5-4-6-8-10/h4-9,19H,1-3H3

InChIKey

GJNBMHAJVZLBEQ-UHFFFAOYSA-N

Compound name

5-hydroxy-3,6,7-trimethoxy-2-phenylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 328.0947 Da
Monoisotopic Mass: 3.5
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]+	329.10198	172.1
[M+Na]+	351.08392	183.0
[M-H]-	327.08742	180.6
[M+NH4]+	346.12852	185.7
[M+K]+	367.05786	181.5
[M+H-H2O]+	311.09196	163.8
[M+HCOO]-	373.09290	193.6
[M+CH3COO]-	387.10855	208.8
[M+Na-2H]-	349.06937	177.4
[M]+	328.09415	180.4
[M]-	328.09525	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe