CID 9985767

Chembl501837

Structural Information

Molecular Formula
C27H22O15
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
InChI
InChI=1S/C27H22O15/c28-11-6-14(31)19-18(7-11)40-23(9-1-2-12(29)13(30)3-9)24(22(19)37)42-27-25(21(36)17(34)8-39-27)41-26(38)10-4-15(32)20(35)16(33)5-10/h1-7,17,21,25,27-36H,8H2/t17-,21-,25+,27-/m0/s1
InChIKey
XLHGECRFSYAHQI-LEYCRWIUSA-N
Compound name
[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.0959 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.10318 230.5
[M+Na]+ 609.08512 236.3
[M-H]- 585.08862 228.5
[M+NH4]+ 604.12972 233.0
[M+K]+ 625.05906 229.7
[M+H-H2O]+ 569.09316 220.1
[M+HCOO]- 631.09410 235.0
[M+CH3COO]- 645.10975 239.2
[M+Na-2H]- 607.07057 252.5
[M]+ 586.09535 245.6
[M]- 586.09645 245.6
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.