CID 157010019

8-demethylthymonin

Structural Information

Molecular Formula
C17H16O8
SMILES
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C(=C(C(=C3O2)O)OC)O)O)O
InChI
InChI=1S/C17H16O8/c1-23-11-5-7(3-4-8(11)18)10-6-9(19)12-13(20)14(21)17(24-2)15(22)16(12)25-10/h3-5,10,18,20-22H,6H2,1-2H3
InChIKey
YKXZTXWDLQVGGK-UHFFFAOYSA-N
Compound name
5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09178 177.0
[M+Na]+ 371.07372 189.6
[M+NH4]+ 366.11832 181.8
[M+K]+ 387.04766 186.4
[M-H]- 347.07722 179.4
[M+Na-2H]- 369.05917 179.1
[M]+ 348.08395 179.2
[M]- 348.08505 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.