CID 15297953

Chembl5088373

Structural Information

Molecular Formula
C30H26O9
SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
InChI
InChI=1S/C30H26O9/c31-16-5-1-14(2-6-16)28-23(36)12-20-21(34)13-22(35)26(30(20)39-28)25-19-10-9-18(33)11-24(19)38-29(27(25)37)15-3-7-17(32)8-4-15/h1-11,13,23,25,27-29,31-37H,12H2/t23-,25+,27+,28-,29-/m1/s1
InChIKey
MBDYBIJCLWLWDU-MHCUWBFOSA-N
Compound name
(2R,3R)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.15765 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.16493 227.0
[M+Na]+ 553.14687 231.8
[M-H]- 529.15037 234.3
[M+NH4]+ 548.19147 226.5
[M+K]+ 569.12081 230.1
[M+H-H2O]+ 513.15491 215.5
[M+HCOO]- 575.15585 230.0
[M+CH3COO]- 589.17150 231.2
[M+Na-2H]- 551.13232 225.0
[M]+ 530.15710 224.7
[M]- 530.15820 224.7
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.