CID 15923527

Chembl1255584

Structural Information

Molecular Formula
C33H40O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-10-20(38)29(52-31-25(43)21(39)15(37)8-47-31)27(45)32(49-10)48-9-18-22(40)24(42)26(44)33(51-18)53-30-23(41)19-14(36)6-12(34)7-17(19)50-28(30)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-22,24-27,29,31-40,42-45H,8-9H2,1-2H3/t10-,15+,18+,20-,21-,22+,24-,25+,26+,27+,29+,31-,32+,33-/m0/s1
InChIKey
GUDFTJNDUNRMLG-XJHHULBCSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

756.2113 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.21858 261.2
[M+Na]+ 779.20052 264.2
[M-H]- 755.20402 257.3
[M+NH4]+ 774.24512 262.6
[M+K]+ 795.17446 261.1
[M+H-H2O]+ 739.20856 257.7
[M+HCOO]- 801.20950 264.0
[M+CH3COO]- 815.22515 267.4
[M+Na-2H]- 777.18597 286.6
[M]+ 756.21075 270.0
[M]- 756.21185 270.0
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