CID 44257513

8-demethylduartin

Structural Information

Molecular Formula
C17H18O6
SMILES
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)OC)O
InChI
InChI=1S/C17H18O6/c1-21-13-6-4-11(17(22-2)15(13)20)10-7-9-3-5-12(18)14(19)16(9)23-8-10/h3-6,10,18-20H,7-8H2,1-2H3
InChIKey
FKSLFBLGVHYQCL-UHFFFAOYSA-N
Compound name
3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 170.9
[M+Na]+ 341.09957 179.0
[M-H]- 317.10307 176.0
[M+NH4]+ 336.14417 183.4
[M+K]+ 357.07351 177.0
[M+H-H2O]+ 301.10761 163.5
[M+HCOO]- 363.10855 186.7
[M+CH3COO]- 377.12420 202.8
[M+Na-2H]- 339.08502 174.1
[M]+ 318.10980 173.2
[M]- 318.11090 173.2
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