CID 73685

Gallein

Structural Information

Molecular Formula
C20H12O7
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O
InChI
InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H
InChIKey
PHLYOKFVXIVOJC-UHFFFAOYSA-N
Compound name
3',4',5',6'-tetrahydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

44
References

1442
Patents

364.0583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06558 178.4
[M+Na]+ 387.04752 190.0
[M-H]- 363.05102 184.9
[M+NH4]+ 382.09212 193.1
[M+K]+ 403.02146 186.9
[M+H-H2O]+ 347.05556 172.2
[M+HCOO]- 409.05650 190.7
[M+CH3COO]- 423.07215 189.4
[M+Na-2H]- 385.03297 184.6
[M]+ 364.05775 181.6
[M]- 364.05885 181.6
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