CID 10008104

2-[4,5-dimethoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one

Structural Information

Molecular Formula
C26H30O14
SMILES
COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C26H30O14/c1-33-12-6-10(11(7-13(12)34-2)39-26-22(32)21(31)18(28)16(9-27)40-26)23-25(37-5)20(30)17-14(38-23)8-15(35-3)24(36-4)19(17)29/h6-8,16,18,21-22,26-29,31-32H,9H2,1-5H3/t16-,18-,21+,22-,26-/m1/s1
InChIKey
UNDQDHOUZGMIJZ-XOEPBZCXSA-N
Compound name
2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1636 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.17088 228.9
[M+Na]+ 589.15282 234.6
[M-H]- 565.15632 235.6
[M+NH4]+ 584.19742 228.0
[M+K]+ 605.12676 239.2
[M+H-H2O]+ 549.16086 217.6
[M+HCOO]- 611.16180 237.4
[M+CH3COO]- 625.17745 253.3
[M+Na-2H]- 587.13827 254.3
[M]+ 566.16305 240.9
[M]- 566.16415 240.9
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

No patent data available for this compound.