CID 145944473

Chebi:146009

Structural Information

Molecular Formula

C₁₆H₁₂O₆

SMILES

CC(=O)CC1=CC2=C(C(=C3C(=C2)C=C(C=C3O)O)O)C(=O)O1

InChI

InChI=1S/C16H12O6/c1-7(17)2-11-5-9-3-8-4-10(18)6-12(19)13(8)15(20)14(9)16(21)22-11/h3-6,18-20H,2H2,1H3

InChIKey

VJOFKHCSFNJVLR-UHFFFAOYSA-N

Compound name

7,9,10-trihydroxy-3-(2-oxopropyl)benzo[g]isochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.0634 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.070676	162.3
[M+Na]+	323.052618	174.0
[M-H]-	299.056124	166.3
[M+NH4]+	318.097223	176.9
[M+K]+	339.026558	171.1
[M+H-H2O]+	283.060660	155.8
[M+HCOO]-	345.061601	180.3
[M+CH3COO]-	359.077251	200.4
[M+Na-2H]-	321.038066	168.3
[M]+	300.06285142	167.9
[M]-	300.06394858	167.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.