CID 5281813

Wedelolactone

Structural Information

Molecular Formula
C16H10O7
SMILES
COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O
InChI
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
InChIKey
XQDCKJKKMFWXGB-UHFFFAOYSA-N
Compound name
1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

185
References

1350
Patents

314.04266 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04994 163.2
[M+Na]+ 337.03188 177.8
[M-H]- 313.03538 170.2
[M+NH4]+ 332.07648 179.1
[M+K]+ 353.00582 176.1
[M+H-H2O]+ 297.03992 157.8
[M+HCOO]- 359.04086 183.0
[M+CH3COO]- 373.05651 177.2
[M+Na-2H]- 335.01733 171.6
[M]+ 314.04211 173.7
[M]- 314.04321 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.