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
2
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

literature stripe

Patent stripe

patents stripe