CID 137333732

Chebi:136613

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

15
Patents

726.20074 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.20802 252.6
[M+Na]+ 749.18996 253.6
[M+NH4]+ 744.23456 253.1
[M+K]+ 765.16390 260.0
[M-H]- 725.19346 247.0
[M+Na-2H]- 747.17541 270.8
[M]+ 726.20019 251.4
[M]- 726.20129 251.4
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

patents stripe