CID 100916164

4-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

Structural Information

Molecular Formula
C31H35O19
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CCC(=O)O)O)O)O)O)O
InChI
InChI=1S/C31H34O19/c32-9-19-23(39)25(41)27(43)30(49-19)47-17-7-12(33)6-16-13(17)8-18(29(46-16)11-1-2-14(34)15(35)5-11)48-31-28(44)26(42)24(40)20(50-31)10-45-22(38)4-3-21(36)37/h1-2,5-8,19-20,23-28,30-32,39-44H,3-4,9-10H2,(H3-,33,34,35,36,37)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKey
YSQGNBNHWDRVMN-UPJXQTEWSA-O
Compound name
4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.17725 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.18453 250.0
[M+Na]+ 734.16647 254.4
[M-H]- 710.16997 247.1
[M+NH4]+ 729.21107 252.7
[M+K]+ 750.14041 250.0
[M+H-H2O]+ 694.17451 243.9
[M+HCOO]- 756.17545 254.2
[M+CH3COO]- 770.19110 257.9
[M+Na-2H]- 732.15192 276.3
[M]+ 711.17670 272.2
[M]- 711.17780 272.2
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.