CID 131751898

7-hydroxy-1,4,5-trimethoxyxanthone 7-o-[b-d-glucosyl-(1->2)-b-d-galactoside]

Structural Information

Molecular Formula
C28H34O16
SMILES
COC1=C2C(=C(C=C1)OC)OC3=C(C2=O)C=C(C=C3OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C28H34O16/c1-37-12-4-5-13(38-2)25-17(12)18(31)11-6-10(7-14(39-3)24(11)43-25)40-28-26(22(35)20(33)16(9-30)42-28)44-27-23(36)21(34)19(32)15(8-29)41-27/h4-7,15-16,19-23,26-30,32-36H,8-9H2,1-3H3
InChIKey
MVCRPAXAMRBATF-UHFFFAOYSA-N
Compound name
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trimethoxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1847 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.19198 239.4
[M+Na]+ 649.17392 240.2
[M+NH4]+ 644.21852 239.2
[M+K]+ 665.14786 245.7
[M-H]- 625.17742 233.1
[M+Na-2H]- 647.15937 257.8
[M]+ 626.18415 237.3
[M]- 626.18525 237.3
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.