CID 5495608

7-[(2s,3r,4s,5s,6r)-6-[[(2s,3s,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one

Structural Information

Molecular Formula
C35H44O20
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]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C5C(=C4)OC(=C(C5=O)OC)C6=CC(=C(C=C6)OC)O)O)O)O)O)C)O)O)O)O)O
InChI
InChI=1S/C35H44O20/c1-11-21(38)25(42)28(45)33(50-11)55-32-27(44)22(39)12(2)51-35(32)49-10-19-23(40)26(43)29(46)34(54-19)52-14-8-16(37)20-18(9-14)53-30(31(48-4)24(20)41)13-5-6-17(47-3)15(36)7-13/h5-9,11-12,19,21-23,25-29,32-40,42-46H,10H2,1-4H3/t11-,12+,19+,21-,22+,23+,25+,26-,27-,28+,29+,32-,33+,34+,35-/m0/s1
InChIKey
HNKHXYXGMFUHCQ-HDKUFSKKSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.2426 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.24988 267.7
[M+Na]+ 807.23182 271.1
[M-H]- 783.23532 264.3
[M+NH4]+ 802.27642 269.3
[M+K]+ 823.20576 266.7
[M+H-H2O]+ 767.23986 264.6
[M+HCOO]- 829.24080 270.6
[M+CH3COO]- 843.25645 273.8
[M+Na-2H]- 805.21727 293.7
[M]+ 784.24205 277.3
[M]- 784.24315 277.3
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.