CID 162866023

[(2s,3r,4s,5r,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

Structural Information

Molecular Formula
C21H20O14S
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C21H20O14S/c22-7-13-15(26)19(35-36(29,30)31)17(28)21(33-13)34-20-16(27)14-11(25)5-10(24)6-12(14)32-18(20)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-26,28H,7H2,(H,29,30,31)/t13-,15-,17-,19+,21+/m1/s1
InChIKey
OSLUOTYHBWLMHD-WDHBMTDXSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.0574 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.06468 209.0
[M+Na]+ 551.04662 213.3
[M-H]- 527.05012 212.3
[M+NH4]+ 546.09122 207.8
[M+K]+ 567.02056 215.2
[M+H-H2O]+ 511.05466 200.3
[M+HCOO]- 573.05560 211.3
[M+CH3COO]- 587.07125 235.2
[M+Na-2H]- 549.03207 238.7
[M]+ 528.05685 215.3
[M]- 528.05795 215.3
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.