CID 441959

Biflorin

Structural Information

Molecular Formula
C16H18O9
SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1
InChIKey
XTZWWMZDVUKEDJ-SPEJKDPOSA-N
Compound name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

31
Patents

354.0951 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.102376 178.8
[M+Na]+ 377.084318 187.1
[M-H]- 353.087824 181.3
[M+NH4]+ 372.128923 186.7
[M+K]+ 393.058258 186.2
[M+H-H2O]+ 337.092360 171.9
[M+HCOO]- 399.093301 188.2
[M+CH3COO]- 413.108951 206.7
[M+Na-2H]- 375.069766 179.3
[M]+ 354.09455142 180.0
[M]- 354.09564858 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.