CID 163105836

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

Structural Information

Molecular Formula
C21H20O14S
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OS(=O)(=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H20O14S/c22-6-14-17(26)19(28)20(29)21(34-14)16-13(35-36(30,31)32)5-12-15(18(16)27)10(25)4-11(33-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-29H,6H2,(H,30,31,32)/t14-,17-,19+,20-,21+/m1/s1
InChIKey
RLTXSQQJZFIITR-VJXVFPJBSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[(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

528.0574 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.06468 218.3
[M+Na]+ 551.04662 224.7
[M-H]- 527.05012 215.2
[M+NH4]+ 546.09122 220.7
[M+K]+ 567.02056 217.8
[M+H-H2O]+ 511.05466 209.1
[M+HCOO]- 573.05560 223.0
[M+CH3COO]- 587.07125 235.6
[M+Na-2H]- 549.03207 238.1
[M]+ 528.05685 230.9
[M]- 528.05795 230.9
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.