CID 15560441

Melannein

Structural Information

Molecular Formula

C₁₇H₁₄O₆

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)OC)O

InChI

InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)10-7-17(20)23-15-8-16(22-2)13(19)6-11(10)15/h3-8,18-19H,1-2H3

InChIKey

XZOXEPMJIGHPMG-UHFFFAOYSA-N

Compound name

6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 314.07904 Da
Monoisotopic Mass: 2.3
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]+	315.08632	167.8
[M+Na]+	337.06826	178.7
[M-H]-	313.07176	175.1
[M+NH4]+	332.11286	181.3
[M+K]+	353.04220	176.6
[M+H-H2O]+	297.07630	160.0
[M+HCOO]-	359.07724	188.1
[M+CH3COO]-	373.09289	203.6
[M+Na-2H]-	335.05371	173.2
[M]+	314.07849	174.0
[M]-	314.07959	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe