CID 101192440

3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Structural Information

Molecular Formula
C24H23O16
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C24H22O16/c25-9-1-7(2-10(26)18(9)32)23-13(3-8-12(38-23)4-11(27)19(33)17(8)31)39-24-22(36)21(35)20(34)14(40-24)6-37-16(30)5-15(28)29/h1-4,14,20-22,24,34-36H,5-6H2,(H6-,25,26,27,28,29,31,32,33)/p+1/t14-,20-,21+,22-,24-/m1/s1
InChIKey
QXFOCULEMPJHGO-AGPMLJTRSA-O
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.09863 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.10591 223.5
[M+Na]+ 590.08785 229.1
[M-H]- 566.09135 220.4
[M+NH4]+ 585.13245 226.4
[M+K]+ 606.06179 223.5
[M+H-H2O]+ 550.09589 215.2
[M+HCOO]- 612.09683 228.6
[M+CH3COO]- 626.11248 237.9
[M+Na-2H]- 588.07330 247.9
[M]+ 567.09808 246.5
[M]- 567.09918 246.5
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.