CID 163080875

[(2s,3s,4s,5r,6r)-6-[[(2r,3r,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

Structural Information

Molecular Formula
C36H44O21
SMILES
C[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]2OC(=O)C)C)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C36H44O21/c1-11-22(41)25(44)27(46)35(51-11)57-33-29(48)34(52-12(2)30(33)53-13(3)37)50-10-20-23(42)26(45)28(47)36(55-20)56-32-24(43)21-18(40)8-15(49-4)9-19(21)54-31(32)14-5-6-16(38)17(39)7-14/h5-9,11-12,20,22-23,25-30,33-36,38-42,44-48H,10H2,1-4H3/t11-,12-,20+,22-,23-,25+,26-,27+,28+,29+,30-,33-,34+,35-,36-/m0/s1
InChIKey
SNWSDJIWOIJZFI-OGPXJKINSA-N
Compound name
[(2S,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.2375 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.24478 272.8
[M+Na]+ 835.22672 275.7
[M-H]- 811.23022 270.6
[M+NH4]+ 830.27132 274.5
[M+K]+ 851.20066 271.0
[M+H-H2O]+ 795.23476 269.4
[M+HCOO]- 857.23570 275.7
[M+CH3COO]- 871.25135 278.8
[M+Na-2H]- 833.21217 299.2
[M]+ 812.23695 283.5
[M]- 812.23805 283.5
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.