CID 100953253

[(2s,3r,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C36H44O22
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)C5=CC(=C(C=C5)O)OC)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)OC(=O)C
InChI
InChI=1S/C36H44O22/c1-11-30(53-12(2)38)27(47)29(49)35(52-11)58-33-26(46)23(43)20(10-51-34-28(48)25(45)22(42)19(9-37)55-34)56-36(33)57-32-24(44)21-16(41)7-14(39)8-18(21)54-31(32)13-4-5-15(40)17(6-13)50-3/h4-8,11,19-20,22-23,25-30,33-37,39-43,45-49H,9-10H2,1-3H3/t11-,19+,20+,22+,23+,25-,26-,27-,28+,29+,30-,33+,34+,35-,36-/m0/s1
InChIKey
VJEVXTUVNQQJJL-LDLULOGXSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.2324 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.23968 274.0
[M+Na]+ 851.22162 276.7
[M-H]- 827.22512 271.8
[M+NH4]+ 846.26622 275.7
[M+K]+ 867.19556 272.5
[M+H-H2O]+ 811.22966 270.9
[M+HCOO]- 873.23060 276.8
[M+CH3COO]- 887.24625 279.9
[M+Na-2H]- 849.20707 300.3
[M]+ 828.23185 283.7
[M]- 828.23295 283.7
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.