CID 44257291

Biochanin a 7-o-xylosyl-(1->6)-glucoside

Structural Information

Molecular Formula
C27H30O14
SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-36-12-4-2-11(3-5-12)14-8-37-17-7-13(6-15(28)19(17)20(14)30)40-27-25(35)23(33)22(32)18(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,18,21-29,31-35H,9-10H2,1H3/t16-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKey
ODHKRSFJWQEWGG-HWGSVKNTSA-N
Compound name
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1636 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 235.6
[M+Na]+ 601.15282 239.2
[M-H]- 577.15632 230.8
[M+NH4]+ 596.19742 236.7
[M+K]+ 617.12676 234.9
[M+H-H2O]+ 561.16086 227.0
[M+HCOO]- 623.16180 238.7
[M+CH3COO]- 637.17745 251.4
[M+Na-2H]- 599.13827 257.5
[M]+ 578.16305 244.9
[M]- 578.16415 244.9
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.