CID 71746809

Chembl2409523

Structural Information

Molecular Formula
C17H16O5
SMILES
CC1=CC2=C(C=C3C(=C2C=C1OC)C(=O)OC(=O)C3(C)C)O
InChI
InChI=1S/C17H16O5/c1-8-5-9-10(6-13(8)21-4)14-11(7-12(9)18)17(2,3)16(20)22-15(14)19/h5-7,18H,1-4H3
InChIKey
HTIPWCMGJSDMSU-UHFFFAOYSA-N
Compound name
6-hydroxy-9-methoxy-4,4,8-trimethylbenzo[h]isochromene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.09976 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 163.7
[M+Na]+ 323.08898 175.5
[M-H]- 299.09248 169.9
[M+NH4]+ 318.13358 182.1
[M+K]+ 339.06292 173.4
[M+H-H2O]+ 283.09702 157.7
[M+HCOO]- 345.09796 181.0
[M+CH3COO]- 359.11361 206.2
[M+Na-2H]- 321.07443 169.3
[M]+ 300.09921 169.0
[M]- 300.10031 169.0
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.