CID 3083783

Pedunculin

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O
InChI
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)18(24-3)15(21)16(13)25-12/h4-8,20-21H,1-3H3
InChIKey
ZNLSNAZJVYNXLN-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
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