CID 163105125

[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] hydrogen sulfate

Structural Information

Molecular Formula
C21H20O13S
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OS(=O)(=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O13S/c22-7-14-17(26)18(27)19(28)21(33-14)16-13(34-35(29,30)31)6-11(25)15-10(24)5-12(32-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-23,25-28H,7H2,(H,29,30,31)/t14-,17-,18+,19-,21+/m1/s1
InChIKey
MXMSFDUOWABTRB-VPRICQMDSA-N
Compound name
[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.06244 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.06972 207.8
[M+Na]+ 535.05166 212.7
[M-H]- 511.05516 211.2
[M+NH4]+ 530.09626 207.5
[M+K]+ 551.02560 213.6
[M+H-H2O]+ 495.05970 199.4
[M+HCOO]- 557.06064 209.9
[M+CH3COO]- 571.07629 232.4
[M+Na-2H]- 533.03711 209.9
[M]+ 512.06189 212.7
[M]- 512.06299 212.7
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.