CID 442808

Melannin

Structural Information

Molecular Formula

C₁₆H₁₂O₅

SMILES

COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O

InChI

InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

InChIKey

HUGUGFBIYQBLCS-UHFFFAOYSA-N

Compound name

6-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 47
Patents: 284.06848 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]+	285.07576	160.2
[M+Na]+	307.05770	170.9
[M-H]-	283.06120	167.4
[M+NH4]+	302.10230	174.8
[M+K]+	323.03164	168.1
[M+H-H2O]+	267.06574	152.7
[M+HCOO]-	329.06668	180.8
[M+CH3COO]-	343.08233	197.0
[M+Na-2H]-	305.04315	166.8
[M]+	284.06793	164.2
[M]-	284.06903	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe