CID 21721987

[(2r,3s,4s,5r,6s)-3-acetyloxy-4,5-dihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H34O17
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC(=O)C
InChI
InChI=1S/C31H34O17/c1-12(33)42-11-22-29(43-13(2)34)26(39)28(41)31(48-22)45-16-7-17(35)23-18(36)9-19(46-20(23)8-16)14-3-5-15(6-4-14)44-30-27(40)25(38)24(37)21(10-32)47-30/h3-9,21-22,24-32,35,37-41H,10-11H2,1-2H3/t21-,22-,24-,25-,26+,27-,28-,29-,30-,31-/m1/s1
InChIKey
JBQUODZYFWCFIH-MOFAGTPGSA-N
Compound name
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.1796 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.18688 251.7
[M+Na]+ 701.16882 254.2
[M-H]- 677.17232 249.2
[M+NH4]+ 696.21342 253.0
[M+K]+ 717.14276 248.5
[M+H-H2O]+ 661.17686 243.0
[M+HCOO]- 723.17780 254.6
[M+CH3COO]- 737.19345 258.3
[M+Na-2H]- 699.15427 274.9
[M]+ 678.17905 263.6
[M]- 678.18015 263.6
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.