CID 5281406

Daphnoretin

Structural Information

Molecular Formula
C19H12O7
SMILES
COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
InChI
InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
InChIKey
JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Compound name
7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

597
Patents

352.0583 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06558 176.0
[M+Na]+ 375.04752 188.8
[M-H]- 351.05102 186.6
[M+NH4]+ 370.09212 187.9
[M+K]+ 391.02146 187.8
[M+H-H2O]+ 335.05556 166.7
[M+HCOO]- 397.05650 197.3
[M+CH3COO]- 411.07215 189.1
[M+Na-2H]- 373.03297 185.1
[M]+ 352.05775 185.8
[M]- 352.05885 185.8
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