CID 162971331

[(2r,3s,4r,5r,6s)-6-[(2s,3r,4s,5r,6r)-2-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C35H42O22
SMILES
CC(=O)OC[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)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C35H42O22/c1-11(38)50-10-22-25(44)27(46)29(48)33(55-22)56-31-26(45)21(9-37)53-34(30(31)49)57-32-28(47)24(43)20(8-36)54-35(32)51-13-5-16(41)23-17(42)7-18(52-19(23)6-13)12-2-3-14(39)15(40)4-12/h2-7,20-22,24-37,39-41,43-49H,8-10H2,1H3/t20-,21-,22-,24-,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1
InChIKey
NYQFNTVKTSVQGD-MAHPGTCNSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.2168 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.22408 270.0
[M+Na]+ 837.20602 272.3
[M-H]- 813.20952 267.4
[M+NH4]+ 832.25062 271.4
[M+K]+ 853.17996 269.3
[M+H-H2O]+ 797.21406 266.4
[M+HCOO]- 859.21500 272.6
[M+CH3COO]- 873.23065 275.8
[M+Na-2H]- 835.19147 295.8
[M]+ 814.21625 278.9
[M]- 814.21735 278.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.