CID 145944475

Chebi:146011

Structural Information

Molecular Formula
C17H16O6
SMILES
CC(=O)C[C@@H]1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
InChI
InChI=1S/C17H16O6/c1-8(18)3-12-6-10-4-9-5-11(22-2)7-13(19)14(9)16(20)15(10)17(21)23-12/h4-5,7,12,19-20H,3,6H2,1-2H3/t12-/m1/s1
InChIKey
IAKUBBVEJZWVIH-GFCCVEGCSA-N
Compound name
(3S)-9,10-dihydroxy-7-methoxy-3-(2-oxopropyl)-3,4-dihydrobenzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 169.2
[M+Na]+ 339.08392 182.0
[M+NH4]+ 334.12852 175.7
[M+K]+ 355.05786 177.3
[M-H]- 315.08742 171.3
[M+Na-2H]- 337.06937 170.9
[M]+ 316.09415 171.5
[M]- 316.09525 171.5
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.