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
1
Annotation Hits

1
References

47
Patents

284.06848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 160.8
[M+Na]+ 307.05770 177.2
[M+NH4]+ 302.10230 168.5
[M+K]+ 323.03164 170.7
[M-H]- 283.06120 166.0
[M+Na-2H]- 305.04315 168.3
[M]+ 284.06793 164.7
[M]- 284.06903 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe