CID 44584193

Chembl1207926

Structural Information

Molecular Formula
C22H22O15S
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-10(12)24)20-21(36-22-19(29)18(28)16(26)14(7-23)35-22)17(27)15-11(25)5-9(6-13(15)34-20)37-38(30,31)32/h2-6,14,16,18-19,22-26,28-29H,7H2,1H3,(H,30,31,32)/t14-,16-,18+,19-,22+/m1/s1
InChIKey
HDCDAUMQECHFOE-LFXZADKFSA-N
Compound name
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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

558.06793 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.07521 224.2
[M+Na]+ 581.05715 230.4
[M-H]- 557.06065 221.3
[M+NH4]+ 576.10175 226.5
[M+K]+ 597.03109 222.7
[M+H-H2O]+ 541.06519 215.1
[M+HCOO]- 603.06613 228.6
[M+CH3COO]- 617.08178 242.3
[M+Na-2H]- 579.04260 243.7
[M]+ 558.06738 236.2
[M]- 558.06848 236.2
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.