CID 5489605

Demethylwedelolactone

Structural Information

Molecular Formula
C15H8O7
SMILES
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O
InChI
InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H
InChIKey
LUTYTNLPIUCKBJ-UHFFFAOYSA-N
Compound name
1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

84
Patents

300.027 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03428 158.7
[M+Na]+ 323.01622 173.3
[M-H]- 299.01972 164.5
[M+NH4]+ 318.06082 174.5
[M+K]+ 338.99016 171.0
[M+H-H2O]+ 283.02426 153.8
[M+HCOO]- 345.02520 177.4
[M+CH3COO]- 359.04085 172.5
[M+Na-2H]- 321.00167 167.3
[M]+ 300.02645 167.2
[M]- 300.02755 167.2
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