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]+ 513.069716 207.8
[M+Na]+ 535.051658 212.7
[M-H]- 511.055164 211.2
[M+NH4]+ 530.096263 207.5
[M+K]+ 551.025598 213.6
[M+H-H2O]+ 495.059700 199.4
[M+HCOO]- 557.060641 209.9
[M+CH3COO]- 571.076291 232.4
[M+Na-2H]- 533.037106 209.9
[M]+ 512.06189142 212.7
[M]- 512.06298858 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.