CID 101916290

[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H35O18
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C31H34O18/c1-11(32)43-9-21-23(37)25(39)27(41)30(48-21)46-19-7-14(34)6-18-15(19)8-20(29(45-18)13-3-4-16(35)17(36)5-13)47-31-28(42)26(40)24(38)22(49-31)10-44-12(2)33/h3-8,21-28,30-31,37-42H,9-10H2,1-2H3,(H2-,34,35,36)/p+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKey
ZAYZHLHYKPKZGL-LWXMCBIJSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.1823 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.18958 250.5
[M+Na]+ 718.17152 255.2
[M-H]- 694.17502 247.8
[M+NH4]+ 713.21612 253.3
[M+K]+ 734.14546 249.6
[M+H-H2O]+ 678.17956 244.1
[M+HCOO]- 740.18050 254.9
[M+CH3COO]- 754.19615 258.5
[M+Na-2H]- 716.15697 276.7
[M]+ 695.18175 273.9
[M]- 695.18285 273.9
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.