CID 100942582

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

Structural Information

Molecular Formula
C25H25O15
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(CC(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(35)21(34)20(33)18(40-25)8-37-24(36)15(30)7-19(31)32/h1-6,15,18,20-22,25,30,33-35H,7-8H2,(H4-,26,27,28,29,31,32)/p+1/t15?,18-,20-,21+,22-,25-/m1/s1
InChIKey
PEDSOKDCCXLZPI-OFOGYDHUSA-O
Compound name
4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.1193 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.12658 225.3
[M+Na]+ 588.10852 230.6
[M-H]- 564.11202 222.8
[M+NH4]+ 583.15312 228.3
[M+K]+ 604.08246 224.8
[M+H-H2O]+ 548.11656 215.6
[M+HCOO]- 610.11750 230.4
[M+CH3COO]- 624.13315 236.7
[M+Na-2H]- 586.09397 249.7
[M]+ 565.11875 250.6
[M]- 565.11985 250.6
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.