CID 42607683

1-(2,5-dihydro-6,8-dihydroxy-3-methyl-1-benzoxepin-7-yl)-3-phenyl-1-propanone

Structural Information

Molecular Formula
C20H20O4
SMILES
CC1=CCC2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC1
InChI
InChI=1S/C20H20O4/c1-13-7-9-15-18(24-12-13)11-17(22)19(20(15)23)16(21)10-8-14-5-3-2-4-6-14/h2-7,11,22-23H,8-10,12H2,1H3
InChIKey
IDWBWCUFKGRGML-UHFFFAOYSA-N
Compound name
1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.13617 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 174.0
[M+Na]+ 347.12539 179.5
[M-H]- 323.12889 180.9
[M+NH4]+ 342.16999 185.9
[M+K]+ 363.09933 181.1
[M+H-H2O]+ 307.13343 168.3
[M+HCOO]- 369.13437 190.4
[M+CH3COO]- 383.15002 206.7
[M+Na-2H]- 345.11084 176.7
[M]+ 324.13562 172.4
[M]- 324.13672 172.4
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.