CID 137333732

Schembl29688291

Structural Information

Molecular Formula
C32H38O19
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4[C@H]([C@@H]([C@H](O4)CO)O)O)O)C5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1
InChIKey
LXRDQACNDLNSQJ-RCNVSCNCSA-N
Compound name
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

726.20074 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.208016 255.4
[M+Na]+ 749.189958 259.1
[M-H]- 725.193464 252.7
[M+NH4]+ 744.234563 257.5
[M+K]+ 765.163898 261.1
[M+H-H2O]+ 709.198000 251.8
[M+HCOO]- 771.198941 258.8
[M+CH3COO]- 785.214591 262.3
[M+Na-2H]- 747.175406 277.9
[M]+ 726.20019142 264.1
[M]- 726.20128858 264.1
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.