CID 101916291

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

Structural Information

Molecular Formula
C31H35O17
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
InChI
InChI=1S/C31H34O17/c1-12(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-16(35)7-18-17(19)9-20(29(44-18)14-3-5-15(34)6-4-14)46-31-28(41)26(39)24(37)22(48-31)11-43-13(2)33/h3-9,21-28,30-31,36-41H,10-11H2,1-2H3,(H-,34,35)/p+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKey
MKERTHRUMOZXAQ-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-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-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

679.18744 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.19472 249.7
[M+Na]+ 702.17666 254.4
[M-H]- 678.18016 246.8
[M+NH4]+ 697.22126 252.5
[M+K]+ 718.15060 248.6
[M+H-H2O]+ 662.18470 242.6
[M+HCOO]- 724.18564 254.1
[M+CH3COO]- 738.20129 257.7
[M+Na-2H]- 700.16211 275.4
[M]+ 679.18689 273.5
[M]- 679.18799 273.5
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.