CID 121596018

Isoflavone glycoside

Structural Information

Molecular Formula
C21H20O10
SMILES
C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
ZWSNUPOSLDAWJS-QNDFHXLGSA-N
Compound name
6,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

706
Patents

432.10565 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.112926 197.8
[M+Na]+ 455.094868 204.5
[M-H]- 431.098374 203.2
[M+NH4]+ 450.139473 201.6
[M+K]+ 471.068808 204.0
[M+H-H2O]+ 415.102910 188.5
[M+HCOO]- 477.103851 206.9
[M+CH3COO]- 491.119501 220.8
[M+Na-2H]- 453.080316 198.3
[M]+ 432.10510142 199.5
[M]- 432.10619858 199.5
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.