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 168.1
[M+Na]+ 339.08392 176.9
[M-H]- 315.08742 172.0
[M+NH4]+ 334.12852 182.4
[M+K]+ 355.05786 174.9
[M+H-H2O]+ 299.09196 161.5
[M+HCOO]- 361.09290 183.0
[M+CH3COO]- 375.10855 206.4
[M+Na-2H]- 337.06937 171.5
[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.