CID 118726654

5-(7,10-dihydro-5-hydroxy-8-methylfuro[2,3-g][1]benzoxepin-2-yl)-1,3-benzenediol

Structural Information

Molecular Formula
C19H16O5
SMILES
CC1=CCC2=C3C(=CC(=C2OC1)O)C=C(O3)C4=CC(=CC(=C4)O)O
InChI
InChI=1S/C19H16O5/c1-10-2-3-15-18-12(6-16(22)19(15)23-9-10)7-17(24-18)11-4-13(20)8-14(21)5-11/h2,4-8,20-22H,3,9H2,1H3
InChIKey
FQHZBTIVEUAARU-UHFFFAOYSA-N
Compound name
5-(5-hydroxy-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-2-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

324.09976 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.107036 172.9
[M+Na]+ 347.088978 182.4
[M-H]- 323.092484 181.9
[M+NH4]+ 342.133583 186.3
[M+K]+ 363.062918 183.9
[M+H-H2O]+ 307.097020 168.9
[M+HCOO]- 369.097961 190.0
[M+CH3COO]- 383.113611 184.6
[M+Na-2H]- 345.074426 177.1
[M]+ 324.09921142 174.4
[M]- 324.10030858 174.4
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

No patent data available for this compound.