CID 163085070

[(2s,3s,4r,5r)-3,4-diacetyloxy-5-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate

Structural Information

Molecular Formula
C32H34O19
SMILES
CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H34O19/c1-11(33)44-10-21-28(46-12(2)34)30(47-13(3)35)32(50-21)45-9-20-23(40)25(42)26(43)31(49-20)51-29-24(41)22-18(39)7-15(36)8-19(22)48-27(29)14-4-5-16(37)17(38)6-14/h4-8,20-21,23,25-26,28,30-32,36-40,42-43H,9-10H2,1-3H3/t20-,21+,23-,25+,26-,28+,30-,31+,32-/m1/s1
InChIKey
SPRJCDJDRBHCDG-PORTXAGJSA-N
Compound name
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.16943 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.17671 257.5
[M+Na]+ 745.15865 260.1
[M-H]- 721.16215 257.9
[M+NH4]+ 740.20325 259.7
[M+K]+ 761.13259 257.3
[M+H-H2O]+ 705.16669 249.2
[M+HCOO]- 767.16763 261.0
[M+CH3COO]- 781.18328 264.5
[M+Na-2H]- 743.14410 278.1
[M]+ 722.16888 269.8
[M]- 722.16998 269.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.