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]+ 317.101976 168.1
[M+Na]+ 339.083918 176.9
[M-H]- 315.087424 172.0
[M+NH4]+ 334.128523 182.4
[M+K]+ 355.057858 174.9
[M+H-H2O]+ 299.091960 161.5
[M+HCOO]- 361.092901 183.0
[M+CH3COO]- 375.108551 206.4
[M+Na-2H]- 337.069366 171.5
[M]+ 316.09415142 171.5
[M]- 316.09524858 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.