CID 10392940

Chembl473673

Structural Information

Molecular Formula
C28H28O12
SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H28O12/c29-12-22-23(33)24(34)25(35)28(40-22)39-20-10-15(30)9-19-16(20)11-21(38-27(36)13-4-2-1-3-5-13)26(37-19)14-6-7-17(31)18(32)8-14/h1-10,21-26,28-35H,11-12H2/t21-,22-,23-,24+,25-,26-,28-/m1/s1
InChIKey
BZAMUAIUOGNDPV-FITCNNEASA-N
Compound name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.1581 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.16538 227.0
[M+Na]+ 579.14732 228.6
[M-H]- 555.15082 232.7
[M+NH4]+ 574.19192 223.9
[M+K]+ 595.12126 230.2
[M+H-H2O]+ 539.15536 215.7
[M+HCOO]- 601.15630 229.5
[M+CH3COO]- 615.17195 244.6
[M+Na-2H]- 577.13277 223.2
[M]+ 556.15755 226.5
[M]- 556.15865 226.5
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.