CID 485521

Amaronol a

Structural Information

Molecular Formula
C15H12O8
SMILES
C1=C(C=C(C(=C1O)O)O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2
InChIKey
KZFYMOSMINTUQG-UHFFFAOYSA-N
Compound name
2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

320.05322 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06050 166.2
[M+Na]+ 343.04244 176.3
[M-H]- 319.04594 168.7
[M+NH4]+ 338.08704 180.5
[M+K]+ 359.01638 173.3
[M+H-H2O]+ 303.05048 161.8
[M+HCOO]- 365.05142 180.6
[M+CH3COO]- 379.06707 195.4
[M+Na-2H]- 341.02789 169.0
[M]+ 320.05267 168.0
[M]- 320.05377 168.0
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