CID 5281634

Gentiacaulein

Structural Information

Molecular Formula

C₁₅H₁₂O₆

SMILES

COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O

InChI

InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3

InChIKey

WYOSCUWDVFHQFY-UHFFFAOYSA-N

Compound name

2,8-dihydroxy-1,6-dimethoxyxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 24
Patents: 288.0634 Da
Monoisotopic Mass: 2.7
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]+	289.070676	158.4
[M+Na]+	311.052618	171.1
[M-H]-	287.056124	163.9
[M+NH4]+	306.097223	174.4
[M+K]+	327.026558	169.2
[M+H-H2O]+	271.060660	151.6
[M+HCOO]-	333.061601	179.1
[M+CH3COO]-	347.077251	199.2
[M+Na-2H]-	309.038066	166.6
[M]+	288.06285142	166.7
[M]-	288.06394858	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe