CID 156387

Ws-5995 a

Structural Information

Molecular Formula

C₁₉H₁₂O₆

SMILES

CC1=CC2=C(C(=C1)OC)C3=C(C(=O)C4=C(C3=O)C=CC=C4O)OC2=O

InChI

InChI=1S/C19H12O6/c1-8-6-10-14(12(7-8)24-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)25-19(10)23/h3-7,20H,1-2H3

InChIKey

LUXDHHSVJLVLPS-UHFFFAOYSA-N

Compound name

8-hydroxy-1-methoxy-3-methylnaphtho[3,2-c]isochromene-5,7,12-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 17
Patents: 336.0634 Da
Monoisotopic Mass: 3.3
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]+	337.070676	171.3
[M+Na]+	359.052618	184.0
[M-H]-	335.056124	178.6
[M+NH4]+	354.097223	186.7
[M+K]+	375.026558	181.0
[M+H-H2O]+	319.060660	163.5
[M+HCOO]-	381.061601	189.0
[M+CH3COO]-	395.077251	213.7
[M+Na-2H]-	357.038066	177.5
[M]+	336.06285142	177.8
[M]-	336.06394858	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe