CID 5323558

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

Structural Information

Molecular Formula
C21H20O15S
SMILES
C1=CC(=C(C=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)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C21H20O15S/c22-6-13-15(26)17(28)18(29)21(34-13)35-20-16(27)14-10(25)4-8(23)5-12(14)33-19(20)7-1-2-9(24)11(3-7)36-37(30,31)32/h1-5,13,15,17-18,21-26,28-29H,6H2,(H,30,31,32)/t13-,15-,17+,18-,21+/m1/s1
InChIKey
YXZPJASIVFGNHX-QSOFNFLRSA-N
Compound name
[5-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.0523 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.05958 220.5
[M+Na]+ 567.04152 226.6
[M-H]- 543.04502 217.4
[M+NH4]+ 562.08612 222.8
[M+K]+ 583.01546 219.7
[M+H-H2O]+ 527.04956 211.5
[M+HCOO]- 589.05050 225.0
[M+CH3COO]- 603.06615 238.3
[M+Na-2H]- 565.02697 240.1
[M]+ 544.05175 232.3
[M]- 544.05285 232.3
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.