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

183
References

1643
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

literature stripe

Patent stripe

patents stripe