CID 72722

3569-82-2

Structural Information

Molecular Formula
C19H12O6
SMILES
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O)O
InChI
InChI=1S/C19H12O6/c20-12-4-2-1-3-9(12)19-10-5-13(21)15(23)7-17(10)25-18-8-16(24)14(22)6-11(18)19/h1-8,20-23H
InChIKey
GRWQEXZZWRVXDZ-UHFFFAOYSA-N
Compound name
2,6,7-trihydroxy-9-(2-hydroxyphenyl)xanthen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

59
Patents

336.0634 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.070676 173.8
[M+Na]+ 359.052618 184.9
[M-H]- 335.056124 179.6
[M+NH4]+ 354.097223 185.9
[M+K]+ 375.026558 180.7
[M+H-H2O]+ 319.060660 166.0
[M+HCOO]- 381.061601 189.8
[M+CH3COO]- 395.077251 184.9
[M+Na-2H]- 357.038066 179.6
[M]+ 336.06285142 176.3
[M]- 336.06394858 176.3
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