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

14
Patents

288.0634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07068 158.4
[M+Na]+ 311.05262 171.1
[M-H]- 287.05612 163.9
[M+NH4]+ 306.09722 174.4
[M+K]+ 327.02656 169.2
[M+H-H2O]+ 271.06066 151.6
[M+HCOO]- 333.06160 179.1
[M+CH3COO]- 347.07725 199.2
[M+Na-2H]- 309.03807 166.6
[M]+ 288.06285 166.7
[M]- 288.06395 166.7
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