CID 21721973

Dtxsid601117220

Structural Information

Molecular Formula
C25H24O12
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)CO)O
InChI
InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
InChIKey
RLRNEHZJFFGOEN-PRDVQWLOSA-N
Compound name
[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

516.1268 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.134076 215.3
[M+Na]+ 539.116018 220.1
[M-H]- 515.119524 222.5
[M+NH4]+ 534.160623 216.3
[M+K]+ 555.089958 222.6
[M+H-H2O]+ 499.124060 204.9
[M+HCOO]- 561.125001 224.5
[M+CH3COO]- 575.140651 240.8
[M+Na-2H]- 537.101466 213.2
[M]+ 516.12625142 221.5
[M]- 516.12734858 221.5
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.