CID 14311162

3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C25H25O15
SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C25H24O15/c1-36-15-3-9(2-13(28)20(15)32)24-16(6-11-12(27)4-10(26)5-14(11)38-24)39-25-23(35)22(34)21(33)17(40-25)8-37-19(31)7-18(29)30/h2-6,17,21-23,25,33-35H,7-8H2,1H3,(H4-,26,27,28,29,30,32)/p+1/t17-,21-,22+,23-,25-/m1/s1
InChIKey
IAXXCVQRJLGMLV-XIRKIXBGSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic 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 226.7
[M+Na]+ 588.10852 232.5
[M-H]- 564.11202 223.7
[M+NH4]+ 583.15312 229.7
[M+K]+ 604.08246 225.9
[M+H-H2O]+ 548.11656 217.7
[M+HCOO]- 610.11750 231.8
[M+CH3COO]- 624.13315 238.6
[M+Na-2H]- 586.09397 250.6
[M]+ 565.11875 250.4
[M]- 565.11985 250.4
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.