CID 11800295

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

Structural Information

Molecular Formula
C21H20O14S
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C21H20O14S/c1-7-15(25)17(27)18(28)21(32-7)34-20-16(26)14-11(24)5-9(22)6-13(14)33-19(20)8-2-3-10(23)12(4-8)35-36(29,30)31/h2-7,15,17-18,21-25,27-28H,1H3,(H,29,30,31)/t7-,15-,17+,18+,21-/m0/s1
InChIKey
AFTZRPOSTUJNEO-HQBVPOQASA-N
Compound name
[5-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-2-yl]-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 210.2
[M+Na]+ 551.04662 215.1
[M-H]- 527.05012 213.8
[M+NH4]+ 546.09122 209.2
[M+K]+ 567.02056 217.3
[M+H-H2O]+ 511.05466 201.6
[M+HCOO]- 573.05560 212.3
[M+CH3COO]- 587.07125 236.8
[M+Na-2H]- 549.03207 238.9
[M]+ 528.05685 231.9
[M]- 528.05795 231.9
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.