CID 5487351

K-rha-gal-glu

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

0
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

No patent data available for this compound.