CID 10001145

Shoyuflavone b

Structural Information

Molecular Formula
C19H14O10
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC(C(C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C19H14O10/c20-9-3-1-8(2-4-9)11-7-28-13-6-10(5-12(21)14(13)15(11)22)29-17(19(26)27)16(23)18(24)25/h1-7,16-17,20-21,23H,(H,24,25)(H,26,27)
InChIKey
YZECNQRIFYQRPI-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

402.0587 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.06598 183.4
[M+Na]+ 425.04792 188.9
[M-H]- 401.05142 185.8
[M+NH4]+ 420.09252 189.5
[M+K]+ 441.02186 189.1
[M+H-H2O]+ 385.05596 175.4
[M+HCOO]- 447.05690 195.3
[M+CH3COO]- 461.07255 215.0
[M+Na-2H]- 423.03337 183.5
[M]+ 402.05815 186.5
[M]- 402.05925 186.5
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