CID 5318649

3-[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C34H42O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)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)OC)O)O)O)C)O)O)O
InChI
InChI=1S/C34H42O20/c1-10-20(38)23(41)26(44)33(49-10)53-29-11(2)50-32(28(46)25(29)43)48-9-18-21(39)24(42)27(45)34(52-18)54-31-22(40)19-15(37)7-13(35)8-17(19)51-30(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-21,23-29,32-39,41-46H,9H2,1-3H3/t10-,11-,18+,20-,21+,23+,24-,25-,26+,27+,28+,29-,32+,33-,34-/m0/s1
InChIKey
RAPBCTKCEDCANU-QNUDDIGYSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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

0
References

0
Patents

770.2269 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.23418 263.7
[M+Na]+ 793.21612 267.2
[M-H]- 769.21962 260.2
[M+NH4]+ 788.26072 265.4
[M+K]+ 809.19006 263.5
[M+H-H2O]+ 753.22416 260.7
[M+HCOO]- 815.22510 266.7
[M+CH3COO]- 829.24075 270.0
[M+Na-2H]- 791.20157 289.8
[M]+ 770.22635 273.2
[M]- 770.22745 273.2
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.