CID 5273755

Eupatilin

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
InChI
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
InChIKey
DRRWBCNQOKKKOL-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

141
References

645
Patents

344.0896 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 176.3
[M+Na]+ 367.07882 191.9
[M+NH4]+ 362.12342 182.4
[M+K]+ 383.05276 186.5
[M-H]- 343.08232 180.6
[M+Na-2H]- 365.06427 181.8
[M]+ 344.08905 179.8
[M]- 344.09015 179.8
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