CID 57390787

Chembl1945736

Structural Information

Molecular Formula
C25H28O13
SMILES
COC1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
InChI
InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23-,25-/m1/s1
InChIKey
AMUAOTIJXYEFIP-VIUVDTKASA-N
Compound name
5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.153 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16028 222.4
[M+Na]+ 559.14222 228.5
[M-H]- 535.14572 229.1
[M+NH4]+ 554.18682 222.7
[M+K]+ 575.11616 231.8
[M+H-H2O]+ 519.15026 211.5
[M+HCOO]- 581.15120 231.4
[M+CH3COO]- 595.16685 246.4
[M+Na-2H]- 557.12767 220.3
[M]+ 536.15245 232.3
[M]- 536.15355 232.3
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.