CID 44257271

8-c-glucopyranosylgenistein 6''-o-apioside

Structural Information

Molecular Formula
C26H28O14
SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=C(C4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-15-19(32)20(33)21(34)23(40-15)17-14(30)5-13(29)16-18(31)12(6-37-22(16)17)10-1-3-11(28)4-2-10/h1-6,15,19-21,23-25,27-30,32-36H,7-9H2/t15-,19-,20+,21-,23+,24+,25-,26-/m1/s1
InChIKey
HLCONXCNZYLRRC-VODXPUHMSA-N
Compound name
8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1479 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15518 227.2
[M+Na]+ 587.13712 231.9
[M-H]- 563.14062 224.2
[M+NH4]+ 582.18172 229.2
[M+K]+ 603.11106 231.2
[M+H-H2O]+ 547.14516 218.8
[M+HCOO]- 609.14610 231.2
[M+CH3COO]- 623.16175 235.4
[M+Na-2H]- 585.12257 246.4
[M]+ 564.14735 235.9
[M]- 564.14845 235.9
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.