CID 11061627

7-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2s,3r,4r,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C32H38O20
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C32H38O20/c33-7-15-19(38)22(41)25(44)31(49-15)51-28-17(9-35)50-32(26(45)23(28)42)52-29-21(40)18-13(37)5-12(46-30-24(43)20(39)16(8-34)48-30)6-14(18)47-27(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-20,22-26,28,30-39,41-45H,7-9H2/t15-,16+,17-,19-,20+,22+,23-,24-,25-,26-,28+,30-,31+,32+/m1/s1
InChIKey
MRJXIMABWBSTFM-UDARYSMHSA-N
Compound name
7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.1956 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.20288 259.0
[M+Na]+ 765.18482 262.1
[M-H]- 741.18832 256.2
[M+NH4]+ 760.22942 260.8
[M+K]+ 781.15876 263.9
[M+H-H2O]+ 725.19286 255.0
[M+HCOO]- 787.19380 262.1
[M+CH3COO]- 801.20945 265.5
[M+Na-2H]- 763.17027 280.5
[M]+ 742.19505 266.4
[M]- 742.19615 266.4
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.