CID 101421040

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

Structural Information

Molecular Formula
C22H22O16S
SMILES
COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C22H22O16S/c1-34-20-11(38-39(31,32)33)5-10-13(15(20)27)16(28)21(19(35-10)7-2-3-8(24)9(25)4-7)37-22-18(30)17(29)14(26)12(6-23)36-22/h2-5,12,14,17-18,22-27,29-30H,6H2,1H3,(H,31,32,33)/t12-,14-,17+,18-,22+/m1/s1
InChIKey
DMVNSIHCOCHGOK-OOVDEOTFSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.06287 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.07015 225.3
[M+Na]+ 597.05209 231.5
[M-H]- 573.05559 222.5
[M+NH4]+ 592.09669 227.6
[M+K]+ 613.02603 224.0
[M+H-H2O]+ 557.06013 216.8
[M+HCOO]- 619.06107 229.7
[M+CH3COO]- 633.07672 245.5
[M+Na-2H]- 595.03754 245.2
[M]+ 574.06232 236.9
[M]- 574.06342 236.9
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.