CID 118753048

Chembl3526454

Structural Information

Molecular Formula
C25H28O13
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OCCO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C25H28O13/c1-33-14-4-3-11(7-15(14)34-2)23-24(38-25-22(32)21(31)19(29)17(10-27)37-25)20(30)18-13(28)8-12(35-6-5-26)9-16(18)36-23/h3-4,7-9,17,19,21-22,25-29,31-32H,5-6,10H2,1-2H3/t17-,19-,21+,22-,25+/m1/s1
InChIKey
NDZUYFALDGMYPX-YZQASPGFSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.153 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16028 221.7
[M+Na]+ 559.14222 226.5
[M-H]- 535.14572 226.7
[M+NH4]+ 554.18682 221.1
[M+K]+ 575.11616 229.0
[M+H-H2O]+ 519.15026 210.8
[M+HCOO]- 581.15120 229.3
[M+CH3COO]- 595.16685 243.2
[M+Na-2H]- 557.12767 219.9
[M]+ 536.15245 229.5
[M]- 536.15355 229.5
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.