CID 5487351

128988-58-9

Structural Information

Molecular Formula
C33H40O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)53-30-25(44)21(40)17(9-35)51-33(30)52-29-22(41)18-14(37)6-13(48-32-27(46)24(43)20(39)16(8-34)50-32)7-15(18)49-28(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31-,32+,33-/m0/s1
InChIKey
IYFMBSVAOKIIHT-ULUAFHFISA-N
Compound name
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

756.2113 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.21858 259.6
[M+Na]+ 779.20052 262.7
[M-H]- 755.20402 255.7
[M+NH4]+ 774.24512 261.1
[M+K]+ 795.17446 260.2
[M+H-H2O]+ 739.20856 256.3
[M+HCOO]- 801.20950 262.5
[M+CH3COO]- 815.22515 265.9
[M+Na-2H]- 777.18597 285.3
[M]+ 756.21075 268.4
[M]- 756.21185 268.4
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

patents stripe