CID 20055730

Daidzein 7-o-apiosyl-(1->6)-glucoside

Structural Information

Molecular Formula
C26H28O13
SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)O)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKey
VXFVOLUPWBOJSY-WJIQGHJMSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

548.153 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16028 221.4
[M+Na]+ 571.14222 225.1
[M-H]- 547.14572 228.8
[M+NH4]+ 566.18682 221.5
[M+K]+ 587.11616 227.7
[M+H-H2O]+ 531.15026 213.2
[M+HCOO]- 593.15120 225.6
[M+CH3COO]- 607.16685 240.7
[M+Na-2H]- 569.12767 245.8
[M]+ 548.15245 236.2
[M]- 548.15355 236.2
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