CID 147621

Questinol

Structural Information

Molecular Formula
C16H12O6
SMILES
COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)O
InChI
InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3
InChIKey
SNBGJGNOQURXCI-UHFFFAOYSA-N
Compound name
1,6-dihydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

300.0634 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.070676 162.2
[M+Na]+ 323.052618 172.9
[M-H]- 299.056124 164.9
[M+NH4]+ 318.097223 178.1
[M+K]+ 339.026558 168.9
[M+H-H2O]+ 283.060660 156.1
[M+HCOO]- 345.061601 179.2
[M+CH3COO]- 359.077251 201.1
[M+Na-2H]- 321.038066 166.4
[M]+ 300.06285142 165.3
[M]- 300.06394858 165.3
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

patents stripe