CID 101656152

Schembl30799342

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](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-9-19(38)23(42)25(44)32(49-9)52-29-20(39)10(2)48-31(27(29)46)47-8-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-15(37)6-12(34)7-16(18)50-28(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,29,31-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
InChIKey
MNIDWWPXTZZMMY-WCXZTFTOSA-N
Compound name
3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

756.2113 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.21858 259.7
[M+Na]+ 779.20052 263.1
[M-H]- 755.20402 256.1
[M+NH4]+ 774.24512 261.4
[M+K]+ 795.17446 260.2
[M+H-H2O]+ 739.20856 256.9
[M+HCOO]- 801.20950 262.7
[M+CH3COO]- 815.22515 266.2
[M+Na-2H]- 777.18597 285.9
[M]+ 756.21075 269.0
[M]- 756.21185 269.0
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