CID 10070618

Shoyuflavone c

Structural Information

Molecular Formula
C19H14O11
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3O)OC(C(C(=O)O)O)C(=O)O)O)O
InChI
InChI=1S/C19H14O11/c20-8-3-1-7(2-4-8)9-6-29-16-12(13(9)22)10(21)5-11(14(16)23)30-17(19(27)28)15(24)18(25)26/h1-6,15,17,20-21,23-24H,(H,25,26)(H,27,28)
InChIKey
DGJSSBCAHRQASY-UHFFFAOYSA-N
Compound name
2-[5,8-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

418.05362 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06090 185.9
[M+Na]+ 441.04284 191.3
[M-H]- 417.04634 187.2
[M+NH4]+ 436.08744 190.7
[M+K]+ 457.01678 192.0
[M+H-H2O]+ 401.05088 177.9
[M+HCOO]- 463.05182 196.3
[M+CH3COO]- 477.06747 217.5
[M+Na-2H]- 439.02829 185.1
[M]+ 418.05307 189.1
[M]- 418.05417 189.1
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